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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
4m5m	1.12 Å	EC: 2.7.6.3	THE IDENTIFICATION, ANALYSIS AND STRUCTURE-BASED DEVELOPMENT INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHO	ESCHERICHIA COLI	FOLATE BIOSYNTHESIS DIPHOSPHOTRANSFERASES PTERIN ATP BINDINHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.:	THE IDENTIFICATION, ANALYSIS AND STRUCTURE-BASED DE OF NOVEL INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROP PYROPHOSPHOKINASE. BIOORG.MED.CHEM. V. 22 2157 2014

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
GOL	A:406; A:407;	Invalid; Invalid;	none; none;	submit data	92.094	C3 H8 O3	C(C(C...
APC	A:402;	Valid;	none;	submit data	505.208	C11 H18 N5 O12 P3	c1nc(...
CA	A:404; A:405; A:403;	Part of Protein; Part of Protein; Part of Protein;	none; none; none;	submit data	40.078	Ca	[Ca+2...
DX4	A:401;	Valid;	none;	Kd = 18 uM	167.192	C5 H5 N5 S	c1[nH...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
7KDR	1.49 Å	EC: 2.7.6.3	CRYSTAL STRUCTURE OF ESCHERICHIA COLI HPPK IN COMPLEX WITH B INHIBITOR HP-75	ESCHERICHIA COLI (STRAIN K12)	ALPHA BETA TRANSFERASE TRANSFERASE-INHIBITOR COMPLEX
Ref.:	BISUBSTRATE INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYD PYROPHOSPHOKINASE: TRANSITION STATE ANALOGS FOR HIG AFFINITY BINDING. BIOORG.MED.CHEM. 15847 2020

Members (38)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 4 families.
1	3HD1	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
2	5ETO	Kd = 2.7 uM	5RY	C13 H9 F N6 O S	c1cc(c(cc1....
3	1HQ2	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
4	3HT0	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
5	4M5J	Kd = 14.5 uM	YH5	C14 H13 N5 O3 S	COc1ccc(cc....
6	5ETP	Kd = 0.7 uM	5RZ	C13 H10 Br N5 O2 S	c1cc(ccc1C....
7	1DY3	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
8	5ETM	Kd = 3.9 uM	5RW	C12 H10 F N5 O S	c1cc(ccc1C....
9	3HSG	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
10	5ETN	Kd = 4.3 uM	5RX	C12 H10 Cl N5 O S	c1cc(ccc1C....
11	4M5M	Kd = 18 uM	DX4	C5 H5 N5 S	c1[nH]c2c(....
12	1EX8	Kd = 0.47 uM	A4P	C17 H24 N10 O17 P4	c1nc(c2c(n....
13	4M5H	Kd = 29 uM	YH2	C13 H10 N6 O S	c1cc(ccc1C....
14	1EQM	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
15	3UDE	-	J1B	C26 H38 N12 O4 S	CC1(C(=NC2....
16	1Q0N	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
17	1RU2	Kd = 0.32 uM	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
18	3UD5	-	J1A	C24 H32 N12 O4 S	c1c(nc2c(n....
19	4M5K	Kd = 5.9 uM	YH3	C14 H13 N5 O2 S	Cc1cccc(c1....
20	4M5G	Kd = 9.7 uM	YH1	C13 H11 N5 O2 S	c1ccc(cc1)....
21	5ETK	Kd = 1.5 uM	5RU	C12 H10 F N5 O S	c1ccc(c(c1....
22	3IP0	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
23	3ILO	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
24	3HD2	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
25	4M5N	Kd = 7.5 uM	YH7	C5 H5 N5 S	C1=NC2=C(N....
26	1RB0	-	HH2	C7 H9 N5 O8 P2	c1c(nc2c(n....
27	5ETL	Kd = 23 uM	5RV	C13 H10 N6 O S	c1ccc(c(c1....
28	4M5I	Kd = 6.7 uM	YH6	C14 H13 N5 O2 S	Cc1ccc(cc1....
29	4F7V	Kd = 4.16 uM	J1D	C23 H30 N12 O8 S	CC1(C(=NC2....
30	1RU1	Kd = 18 uM	PH2	C7 H9 N5 O2	C1C(=NC2=C....
31	3KUH	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
32	7KDR	Kd = 0.047 uM	J1L	C27 H36 N12 O9 S	CC1(C(=NC2....
33	1F9H	-	PH2	C7 H9 N5 O2	C1C(=NC2=C....
34	3UDV	Kd = 2.55 uM	J1C	C26 H36 N12 O5 S	CC1(C(=NC2....
35	1RAO	-	HH2	C7 H9 N5 O8 P2	c1c(nc2c(n....
36	7KDO	ic50 = 0.38 uM	H73	C27 H36 N12 O7 S	CC1(C(=NC2....
37	1TMM	Kd = 0.23 uM	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
38	4M5L	Kd = 18.9 uM	YH4	C14 H13 N5 O2 S	Cc1ccccc1C....

70% Homology Family (40)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 3 families.
1	3HD1	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
2	5ETO	Kd = 2.7 uM	5RY	C13 H9 F N6 O S	c1cc(c(cc1....
3	1HQ2	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
4	3HT0	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
5	4M5J	Kd = 14.5 uM	YH5	C14 H13 N5 O3 S	COc1ccc(cc....
6	5ETP	Kd = 0.7 uM	5RZ	C13 H10 Br N5 O2 S	c1cc(ccc1C....
7	1DY3	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
8	5ETM	Kd = 3.9 uM	5RW	C12 H10 F N5 O S	c1cc(ccc1C....
9	3HSG	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
10	5ETN	Kd = 4.3 uM	5RX	C12 H10 Cl N5 O S	c1cc(ccc1C....
11	4M5M	Kd = 18 uM	DX4	C5 H5 N5 S	c1[nH]c2c(....
12	1EX8	Kd = 0.47 uM	A4P	C17 H24 N10 O17 P4	c1nc(c2c(n....
13	4M5H	Kd = 29 uM	YH2	C13 H10 N6 O S	c1cc(ccc1C....
14	1EQM	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
15	3UDE	-	J1B	C26 H38 N12 O4 S	CC1(C(=NC2....
16	1Q0N	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
17	1RU2	Kd = 0.32 uM	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
18	3UD5	-	J1A	C24 H32 N12 O4 S	c1c(nc2c(n....
19	4M5K	Kd = 5.9 uM	YH3	C14 H13 N5 O2 S	Cc1cccc(c1....
20	4M5G	Kd = 9.7 uM	YH1	C13 H11 N5 O2 S	c1ccc(cc1)....
21	5ETK	Kd = 1.5 uM	5RU	C12 H10 F N5 O S	c1ccc(c(c1....
22	3IP0	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
23	3ILO	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
24	3HD2	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
25	4M5N	Kd = 7.5 uM	YH7	C5 H5 N5 S	C1=NC2=C(N....
26	1RB0	-	HH2	C7 H9 N5 O8 P2	c1c(nc2c(n....
27	5ETL	Kd = 23 uM	5RV	C13 H10 N6 O S	c1ccc(c(c1....
28	4M5I	Kd = 6.7 uM	YH6	C14 H13 N5 O2 S	Cc1ccc(cc1....
29	4F7V	Kd = 4.16 uM	J1D	C23 H30 N12 O8 S	CC1(C(=NC2....
30	1RU1	Kd = 18 uM	PH2	C7 H9 N5 O2	C1C(=NC2=C....
31	3KUH	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
32	7KDR	Kd = 0.047 uM	J1L	C27 H36 N12 O9 S	CC1(C(=NC2....
33	1F9H	-	PH2	C7 H9 N5 O2	C1C(=NC2=C....
34	3UDV	Kd = 2.55 uM	J1C	C26 H36 N12 O5 S	CC1(C(=NC2....
35	1RAO	-	HH2	C7 H9 N5 O8 P2	c1c(nc2c(n....
36	7KDO	ic50 = 0.38 uM	H73	C27 H36 N12 O7 S	CC1(C(=NC2....
37	1TMM	Kd = 0.23 uM	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
38	4M5L	Kd = 18.9 uM	YH4	C14 H13 N5 O2 S	Cc1ccccc1C....
39	2QX0	Kd = 0.78 uM	PH2	C7 H9 N5 O2	C1C(=NC2=C....
40	1CBK	-	ROI	C8 H11 N5 O2	CC1(C(=NC2....

50% Homology Family (49)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	3HD1	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
2	5ETO	Kd = 2.7 uM	5RY	C13 H9 F N6 O S	c1cc(c(cc1....
3	1HQ2	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
4	3HT0	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
5	4M5J	Kd = 14.5 uM	YH5	C14 H13 N5 O3 S	COc1ccc(cc....
6	5ETP	Kd = 0.7 uM	5RZ	C13 H10 Br N5 O2 S	c1cc(ccc1C....
7	1DY3	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
8	5ETM	Kd = 3.9 uM	5RW	C12 H10 F N5 O S	c1cc(ccc1C....
9	3HSG	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
10	5ETN	Kd = 4.3 uM	5RX	C12 H10 Cl N5 O S	c1cc(ccc1C....
11	4M5M	Kd = 18 uM	DX4	C5 H5 N5 S	c1[nH]c2c(....
12	1EX8	Kd = 0.47 uM	A4P	C17 H24 N10 O17 P4	c1nc(c2c(n....
13	4M5H	Kd = 29 uM	YH2	C13 H10 N6 O S	c1cc(ccc1C....
14	1EQM	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
15	3UDE	-	J1B	C26 H38 N12 O4 S	CC1(C(=NC2....
16	1Q0N	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
17	1RU2	Kd = 0.32 uM	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
18	3UD5	-	J1A	C24 H32 N12 O4 S	c1c(nc2c(n....
19	4M5K	Kd = 5.9 uM	YH3	C14 H13 N5 O2 S	Cc1cccc(c1....
20	4M5G	Kd = 9.7 uM	YH1	C13 H11 N5 O2 S	c1ccc(cc1)....
21	5ETK	Kd = 1.5 uM	5RU	C12 H10 F N5 O S	c1ccc(c(c1....
22	3IP0	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
23	3ILO	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
24	3HD2	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
25	4M5N	Kd = 7.5 uM	YH7	C5 H5 N5 S	C1=NC2=C(N....
26	1RB0	-	HH2	C7 H9 N5 O8 P2	c1c(nc2c(n....
27	5ETL	Kd = 23 uM	5RV	C13 H10 N6 O S	c1ccc(c(c1....
28	4M5I	Kd = 6.7 uM	YH6	C14 H13 N5 O2 S	Cc1ccc(cc1....
29	4F7V	Kd = 4.16 uM	J1D	C23 H30 N12 O8 S	CC1(C(=NC2....
30	1RU1	Kd = 18 uM	PH2	C7 H9 N5 O2	C1C(=NC2=C....
31	3KUH	-	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
32	7KDR	Kd = 0.047 uM	J1L	C27 H36 N12 O9 S	CC1(C(=NC2....
33	1F9H	-	PH2	C7 H9 N5 O2	C1C(=NC2=C....
34	3UDV	Kd = 2.55 uM	J1C	C26 H36 N12 O5 S	CC1(C(=NC2....
35	1RAO	-	HH2	C7 H9 N5 O8 P2	c1c(nc2c(n....
36	7KDO	ic50 = 0.38 uM	H73	C27 H36 N12 O7 S	CC1(C(=NC2....
37	1TMM	Kd = 0.23 uM	APC	C11 H18 N5 O12 P3	c1nc(c2c(n....
38	4M5L	Kd = 18.9 uM	YH4	C14 H13 N5 O2 S	Cc1ccccc1C....
39	2QX0	Kd = 0.78 uM	PH2	C7 H9 N5 O2	C1C(=NC2=C....
40	1CBK	-	ROI	C8 H11 N5 O2	CC1(C(=NC2....
41	4AD6	Kd = 16.7 uM	GSY	C7 H9 N5 O2 S	C(CO)n1c2c....
42	5ETQ	Kd = 0.33 uM	YH2	C13 H10 N6 O S	c1cc(ccc1C....
43	5ETR	Kd = 0.3 uM	5RW	C12 H10 F N5 O S	c1cc(ccc1C....
44	4CRJ	Kd = 1.1 uM	YH5	C14 H13 N5 O3 S	COc1ccc(cc....
45	4CWB	Kd = 0.81 uM	X6L	C19 H15 N5 O2 S	c1ccc(cc1)....
46	5ETS	Kd = 1.24 uM	5RX	C12 H10 Cl N5 O S	c1cc(ccc1C....
47	3QBC	Kd = 10.8 uM	B55	C5 H5 N5 O S	c12c([nH]c....
48	5ETT	Kd = 0.59 uM	5RY	C13 H9 F N6 O S	c1cc(c(cc1....
49	5ETV	Kd = 0.57 uM	5RZ	C13 H10 Br N5 O2 S	c1cc(ccc1C....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: APC; Similar ligands found: 392

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	APC	1	1
2	ACQ	0.831169	0.986301
3	A12	0.821918	1
4	AP2	0.821918	1
5	ADV	0.805195	0.972973
6	RBY	0.805195	0.972973
7	AMP	0.777778	0.931507
8	A	0.777778	0.931507
9	ADP	0.763158	0.958904
10	ACP	0.75641	0.986301
11	6YZ	0.756098	0.986301
12	A2D	0.746667	0.932432
13	AP5	0.74026	0.932432
14	B4P	0.74026	0.932432
15	ATP	0.734177	0.958904
16	HEJ	0.734177	0.958904
17	BA3	0.727273	0.932432
18	AQP	0.725	0.958904
19	5FA	0.725	0.958904
20	45A	0.723684	0.881579
21	ABM	0.723684	0.881579
22	AMP MG	0.72	0.891892
23	AN2	0.708861	0.945946
24	AT4	0.708861	0.921053
25	M33	0.7	0.92
26	TAT	0.698795	0.921053
27	T99	0.698795	0.921053
28	SRA	0.697368	0.883117
29	ADP MG	0.6875	0.905405
30	ADP BEF	0.6875	0.905405
31	APR	0.682927	0.932432
32	AR6	0.682927	0.932432
33	AU1	0.679012	0.933333
34	ADX	0.679012	0.841463
35	CA0	0.679012	0.907895
36	ANP	0.678571	0.933333
37	AGS	0.674699	0.909091
38	AD9	0.674699	0.933333
39	ADP PO3	0.674699	0.905405
40	ATP MG	0.674699	0.905405
41	APC MG	0.674699	0.932432
42	50T	0.670732	0.92
43	KG4	0.670732	0.907895
44	PRX	0.662651	0.858974
45	HQG	0.647727	0.945946
46	BEF ADP	0.647059	0.881579
47	ATF	0.643678	0.921053
48	A22	0.640449	0.945946
49	MAP	0.640449	0.909091
50	GAP	0.639535	0.858974
51	TAD	0.632653	0.923077
52	5AL	0.632184	0.894737
53	8LE	0.632184	0.860759
54	V2G	0.632184	0.886076
55	SON	0.626506	0.946667
56	ADQ	0.626374	0.907895
57	ALF ADP	0.625	0.8375
58	ANP MG	0.625	0.894737
59	VO4 ADP	0.625	0.907895
60	LMS	0.620253	0.797619
61	SRP	0.617977	0.896104
62	8LH	0.617977	0.871795
63	25A	0.615385	0.932432
64	9ZA	0.615385	0.873418
65	9ZD	0.615385	0.873418
66	RAB	0.611111	0.810811
67	ADN	0.611111	0.810811
68	XYA	0.611111	0.810811
69	25L	0.610526	0.945946
70	A1R	0.608696	0.922078
71	A3R	0.608696	0.922078
72	4AD	0.608696	0.909091
73	8LQ	0.604396	0.896104
74	QA7	0.604396	0.860759
75	DAL AMP	0.604396	0.87013
76	JNT	0.602151	0.933333
77	38V	0.598214	0.924051
78	OOB	0.597826	0.894737
79	8QN	0.597826	0.894737
80	5SV	0.597826	0.839506
81	OZV	0.597826	0.932432
82	ADP BMA	0.595745	0.883117
83	OAD	0.595745	0.907895
84	9X8	0.595745	0.884615
85	PAJ	0.591398	0.851852
86	AMO	0.591398	0.921053
87	AOC	0.585366	0.789474
88	AHX	0.585106	0.886076
89	00A	0.585106	0.85
90	DLL	0.585106	0.894737
91	3OD	0.583333	0.907895
92	BIS	0.583333	0.897436
93	PTJ	0.583333	0.8625
94	3UK	0.578947	0.883117
95	DZD	0.577982	0.923077
96	5AS	0.576471	0.752809
97	5N5	0.573333	0.786667
98	O02	0.573034	0.960526
99	WAQ	0.572917	0.897436
100	B5V	0.572917	0.871795
101	LAD	0.572917	0.875
102	PR8	0.572917	0.864198
103	4TC	0.571429	0.910256
104	FYA	0.56701	0.894737
105	ME8	0.56701	0.831325
106	TXA	0.56701	0.896104
107	NB8	0.56701	0.886076
108	1ZZ	0.56701	0.831325
109	5CD	0.565789	0.773333
110	A4D	0.565789	0.786667
111	KMQ	0.565657	0.896104
112	ATP A	0.565657	0.893333
113	ATP A A A	0.565657	0.893333
114	A3P	0.564706	0.931507
115	7D5	0.5625	0.868421
116	PAP	0.561798	0.945205
117	MYR AMP	0.561224	0.809524
118	G5P	0.558824	0.886076
119	M2T	0.556962	0.707317
120	9SN	0.555556	0.839506
121	G2P	0.553191	0.923077
122	7D3	0.552941	0.894737
123	UP5	0.552381	0.884615
124	TXD	0.552381	0.873418
125	JB6	0.55102	0.873418
126	2A5	0.550562	0.907895
127	B5Y	0.55	0.860759
128	FA5	0.55	0.896104
129	B5M	0.55	0.860759
130	G3A	0.54902	0.886076
131	3AM	0.548781	0.891892
132	A2P	0.546512	0.917808
133	7D4	0.545455	0.894737
134	XAH	0.544554	0.853659
135	ATR	0.544444	0.931507
136	EP4	0.544304	0.725
137	GA7	0.543689	0.896104
138	AFH	0.543689	0.875
139	H1Q	0.539326	0.868421
140	4UV	0.539216	0.860759
141	G5A	0.538462	0.772727
142	GTA	0.538462	0.853659
143	DQV	0.538462	0.92
144	NAI	0.537736	0.873418
145	DTA	0.5375	0.779221
146	3DH	0.536585	0.74359
147	LAQ	0.533333	0.831325
148	AHZ	0.533333	0.788235
149	MTA	0.530864	0.74359
150	7MD	0.528846	0.853659
151	ARG AMP	0.528846	0.821429
152	4UU	0.528846	0.860759
153	AR6 AR6	0.528846	0.881579
154	48N	0.528302	0.886076
155	LPA AMP	0.528302	0.809524
156	ITT	0.52809	0.905405
157	L3W	0.527778	0.896104
158	AMP DBH	0.524272	0.858974
159	DND	0.523364	0.896104
160	6V0	0.523364	0.8625
161	4UW	0.523364	0.829268
162	NAX	0.523364	0.864198
163	IMO	0.523256	0.891892
164	A4P	0.522936	0.813953
165	HFD	0.521739	0.909091
166	JSQ	0.521739	0.909091
167	A5A	0.521277	0.77907
168	TSB	0.520833	0.790698
169	OMR	0.518519	0.843373
170	TXE	0.518519	0.873418
171	2AM	0.518072	0.905405
172	6RE	0.517647	0.753086
173	S4M	0.517241	0.681818
174	6MZ	0.517241	0.893333
175	V3L	0.516129	0.932432
176	SSA	0.515789	0.793103
177	YLP	0.514019	0.833333
178	UPA	0.513761	0.873418
179	AP0	0.513761	0.8625
180	139	0.513514	0.864198
181	T5A	0.513514	0.855422
182	PPS	0.510638	0.841463
183	52H	0.510417	0.752809
184	54H	0.510417	0.761364
185	VMS	0.510417	0.761364
186	A2R	0.510417	0.945946
187	CNA	0.508929	0.896104
188	ZAS	0.505882	0.7375
189	J7C	0.505747	0.7625
190	A3N	0.505747	0.75641
191	5X8	0.505495	0.75641
192	5CA	0.505155	0.793103
193	8X1	0.505155	0.747253
194	53H	0.505155	0.752809
195	TYM	0.504587	0.896104
196	AF3 ADP 3PG	0.504587	0.829268
197	ALF ADP 3PG	0.504587	0.829268
198	IOT	0.504505	0.845238
199	80F	0.504348	0.833333
200	AMP NAD	0.5	0.87013
201	YLC	0.5	0.853659
202	NAD IBO	0.5	0.881579
203	7MC	0.5	0.833333
204	ADJ	0.5	0.843373
205	YLB	0.5	0.833333
206	OVE	0.5	0.87013
207	NAD TDB	0.5	0.881579
208	P5A	0.49505	0.758242
209	LSS	0.494949	0.755556
210	DSZ	0.494949	0.793103
211	NSS	0.494949	0.793103
212	NO7	0.494845	0.896104
213	6AD	0.494737	0.875
214	MAO	0.494382	0.77381
215	DSH	0.494253	0.740741
216	A3D	0.491379	0.883117
217	F2R	0.491228	0.855422
218	9K8	0.490196	0.691489
219	O05	0.490196	0.879518
220	NVA LMS	0.49	0.747253
221	AV2	0.489583	0.881579
222	CUU	0.48913	0.958904
223	NWW	0.4875	0.72973
224	NAD	0.486957	0.894737
225	COD	0.486957	0.825581
226	4TA	0.486957	0.821429
227	YLA	0.486726	0.833333
228	LEU LMS	0.485149	0.725275
229	NA7	0.485149	0.972973
230	3AT	0.484211	0.958904
231	GJV	0.483146	0.743902
232	AYB	0.482456	0.823529
233	5AD	0.480519	0.716216
234	KAA	0.480392	0.766667
235	GSU	0.480392	0.772727
236	71V	0.477778	0.873418
237	A3G	0.477273	0.792208
238	7D7	0.474359	0.736842
239	BTX	0.474138	0.855422
240	6C6	0.473684	0.896104
241	DAT	0.473118	0.92
242	SFG	0.473118	0.766234
243	YSA	0.471698	0.772727
244	PO4 PO4 A A A A PO4	0.470588	0.866667
245	BT5	0.470085	0.845238
246	AVV	0.47	0.910256
247	SMM	0.469388	0.701149
248	DTP	0.46875	0.92
249	SAM	0.46875	0.705882
250	6IA	0.46875	0.829268
251	A7D	0.467391	0.792208
252	M24	0.466667	0.819277
253	J4G	0.466019	0.909091
254	SA8	0.463158	0.722892
255	A5D	0.463158	0.779221
256	D4F	0.46281	0.809524
257	NAE	0.46281	0.860759
258	PGS	0.462366	0.85
259	MHZ	0.462366	0.712644
260	K3K	0.462264	0.772152
261	8PZ	0.462264	0.793103
262	NAJ PZO	0.462185	0.817073
263	D5M	0.460674	0.893333
264	DA	0.460674	0.893333
265	NEC	0.460674	0.717949
266	EAD	0.459677	0.841463
267	KOY	0.459459	0.772152
268	2SA	0.459184	0.921053
269	NAQ	0.459016	0.839506
270	SAH	0.458333	0.759494
271	SAI	0.458333	0.75
272	LQJ	0.457944	0.881579
273	B1U	0.457944	0.712766
274	Y3J	0.45679	0.697368
275	AAM	0.455556	0.931507
276	6K6	0.455446	0.893333
277	ZID	0.455285	0.883117
278	S7M	0.454545	0.705882
279	4YB	0.454545	0.755556
280	YLY	0.454545	0.823529
281	C2R	0.453488	0.868421
282	AMZ	0.453488	0.88
283	A3S	0.451613	0.802632
284	Z5A	0.451613	0.772727
285	7DD	0.451613	0.945205
286	7C5	0.449541	0.7875
287	101	0.449438	0.868421
288	EEM	0.44898	0.705882
289	NWQ	0.448276	0.710526
290	NAJ PYZ	0.447154	0.77907
291	N6P	0.446602	0.878378
292	ARU	0.446602	0.829268
293	AIR	0.445783	0.864865
294	NDE	0.445312	0.896104
295	P1H	0.445312	0.821429
296	N5O	0.444444	0.75641
297	N0B	0.443548	0.833333
298	NIA	0.443182	0.792683
299	A3T	0.442105	0.789474
300	GEK	0.441176	0.753086
301	QXP	0.441176	0.758621
302	K3E	0.440367	0.7625
303	V47	0.44	0.753247
304	GP2	0.438776	0.923077
305	DDS	0.438776	0.868421
306	WSA	0.438596	0.781609
307	7DT	0.4375	0.945205
308	0WD	0.436975	0.886076
309	N5A	0.434783	0.730769
310	8BR	0.434783	0.871795
311	AAT	0.434343	0.722892
312	DZ4	0.434343	0.896104
313	K2R	0.433962	0.87013
314	TXP	0.432203	0.886076
315	GGZ	0.431373	0.795181
316	NJP	0.428571	0.909091
317	A6D	0.428571	0.717647
318	QXG	0.428571	0.75
319	NYZ	0.428571	0.923077
320	FB0	0.427481	0.83908
321	NDC	0.427481	0.8625
322	PLP AAD	0.42623	0.728261
323	649	0.426087	0.758242
324	KL2	0.425287	0.805195
325	R2V	0.424528	0.758621
326	7RA	0.423913	0.918919
327	NDP	0.423729	0.886076
328	0UM	0.423077	0.714286
329	8Q2	0.422414	0.766667
330	ACK	0.422222	0.826667
331	QQY	0.422222	0.78481
332	RGT	0.422018	0.921053
333	FDA	0.421053	0.825581
334	CC5	0.419753	0.808219
335	ANZ	0.419643	0.771084
336	K2H	0.419048	0.728395
337	62X	0.419048	0.681818
338	APU	0.418803	0.860759
339	K2W	0.418182	0.756098
340	6FA	0.41791	0.833333
341	KY2	0.417476	0.746988
342	128	0.417391	0.75
343	ODP	0.416667	0.875
344	3AD	0.416667	0.797297
345	TM1	0.416667	0.747126
346	K15	0.415094	0.697674
347	CMP	0.414894	0.864865
348	2BA	0.414894	0.878378
349	V1N	0.414414	0.881579
350	S8M	0.413462	0.775
351	7RP	0.413043	0.890411
352	K38	0.412844	0.75
353	2VA	0.412371	0.769231
354	12D	0.412281	0.758621
355	FAS	0.411765	0.843373
356	FAD	0.411765	0.843373
357	SFD	0.411765	0.729167
358	NPW	0.411765	0.876543
359	2FA	0.411765	0.782051
360	K2K	0.411215	0.753086
361	QQX	0.411111	0.775
362	62F	0.410072	0.853659
363	NX8	0.41	0.731707
364	KYB	0.409524	0.746988
365	FAI	0.408602	0.88
366	AS	0.408602	0.848101
367	RMB	0.408602	0.837838
368	NZQ	0.408333	0.898734
369	GCP	0.407767	0.910256
370	SXZ	0.407407	0.72619
371	SP1	0.406593	0.810127
372	RP1	0.406593	0.810127
373	K3H	0.405405	0.722892
374	EO7	0.404255	0.761364
375	NVA 2AD	0.40404	0.753086
376	D3Y	0.403846	0.782051
377	KB1	0.40367	0.714286
378	KY5	0.40367	0.740741
379	SLU	0.403226	0.744444
380	N01	0.403226	0.87013
381	G	0.402062	0.871795
382	5GP	0.402062	0.871795
383	2TM	0.402062	0.835443
384	NMN AMP PO4	0.401639	0.8375
385	XNP	0.401639	0.841463
386	VRT	0.4	0.7625
387	FNK	0.4	0.797753
388	ETB	0.4	0.825581
389	3L1	0.4	0.789474
390	SO8	0.4	0.759494
391	3D1	0.4	0.789474
392	DCA	0.4	0.837209

Ligand no: 2; Ligand: DX4; Similar ligands found: 2

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	DX4	1	1
2	GUN	0.531915	0.729167

Similar Ligands (3D)

Ligand no: 1; Ligand: APC; Similar ligands found: 16

No:	Ligand	Similarity coefficient
1	GTP	0.9540
2	GH3	0.9510
3	2KH	0.9199
4	ADP ALF	0.9178
5	UTP	0.9039
6	DGT	0.9014
7	GNP	0.8983
8	CTP	0.8893
9	DCP	0.8885
10	GTP MG	0.8882
11	8DG	0.8837
12	DCT	0.8793
13	GSP	0.8789
14	GDP	0.8746
15	TTP	0.8740
16	ADP AF3	0.8583

Ligand no: 2; Ligand: DX4; Similar ligands found: 1148

No:	Ligand	Similarity coefficient
1	6GU	1.0000
2	CFP	1.0000
3	A2F	1.0000
4	6AP	1.0000
5	HH5	1.0000
6	290	1.0000
7	0CU	1.0000
8	XAN	1.0000
9	9DG	1.0000
10	AZA	0.9996
11	IGA	0.9979
12	AZG	0.9972
13	141	0.9964
14	BCP	0.9961
15	YH7	0.9948
16	1XM	0.9934
17	BOA	0.9889
18	AZ8	0.9817
19	PE0	0.9812
20	M5K	0.9786
21	Q24	0.9785
22	AJ2	0.9758
23	M6N	0.9755
24	AQO	0.9745
25	MEW	0.9735
26	J9W	0.9733
27	URC	0.9728
28	M1Q	0.9723
29	4HC	0.9720
30	6MP	0.9719
31	9MG	0.9717
32	ES4	0.9710
33	7WA	0.9709
34	FDB	0.9704
35	BP1	0.9704
36	BTY	0.9698
37	B55	0.9698
38	10L	0.9697
39	1XN	0.9690
40	BGC	0.9690
41	ADE	0.9679
42	PM6	0.9675
43	5Q0	0.9673
44	8TX	0.9664
45	75K	0.9663
46	HPA	0.9663
47	5JQ	0.9663
48	9HX	0.9662
49	9DA	0.9659
50	5MB	0.9659
51	5H1	0.9659
52	6AI	0.9657
53	HH8	0.9656
54	14O	0.9655
55	7HP	0.9653
56	2K4	0.9651
57	BTE	0.9650
58	NOJ	0.9650
59	4XH	0.9649
60	BZX	0.9648
61	5MI	0.9645
62	XAZ	0.9644
63	SWD	0.9637
64	F60	0.9636
65	GLC	0.9630
66	EQT	0.9626
67	HQY	0.9623
68	ES9	0.9619
69	SVN	0.9618
70	8IG	0.9617
71	1LM	0.9614
72	5IQ	0.9611
73	5SG	0.9610
74	ES1	0.9606
75	1LQ	0.9597
76	HJP	0.9597
77	4YS	0.9595
78	B53	0.9589
79	JBH	0.9587
80	JPZ	0.9587
81	N5J	0.9581
82	1WD	0.9578
83	11S	0.9574
84	SAL	0.9573
85	1NP	0.9569
86	G6D	0.9569
87	XYP	0.9568
88	FYU	0.9566
89	4SV	0.9558
90	JBE	0.9558
91	1SQ	0.9557
92	QWW	0.9557
93	ES0	0.9556
94	5JL	0.9554
95	QX2	0.9552
96	JKE	0.9548
97	24W	0.9547
98	FK1	0.9546
99	QBK	0.9545
100	7WV	0.9539
101	BE2	0.9539
102	RM1	0.9539
103	H4N	0.9538
104	CWM	0.9526
105	5OB	0.9525
106	2A7	0.9521
107	7NI	0.9519
108	3U4	0.9514
109	ES6	0.9511
110	JAE	0.9509
111	AHR	0.9508
112	I3A	0.9507
113	G3F	0.9503
114	2D0	0.9500
115	JB5	0.9499
116	7HQ	0.9497
117	HLR	0.9497
118	9EW	0.9496
119	COU	0.9495
120	UNC	0.9489
121	Q88	0.9488
122	RXA	0.9486
123	25W	0.9486
124	NMJ	0.9485
125	HMH	0.9483
126	OXC	0.9482
127	8NY	0.9482
128	MT0	0.9481
129	5CU	0.9474
130	JBK	0.9473
131	F05	0.9473
132	BZ3	0.9473
133	GCS	0.9473
134	UAN	0.9471
135	H42	0.9470
136	3HA	0.9468
137	2AQ	0.9463
138	3M0	0.9463
139	LXC	0.9459
140	HZQ	0.9455
141	JIF	0.9455
142	2AK	0.9452
143	03V	0.9451
144	NQ	0.9450
145	EA1	0.9450
146	RSF	0.9450
147	495	0.9448
148	OCH	0.9446
149	3F0	0.9446
150	FOT	0.9445
151	UEG	0.9445
152	35C	0.9444
153	FA0	0.9444
154	4FS	0.9443
155	0RW	0.9443
156	ADZ	0.9442
157	5NU	0.9442
158	ES5	0.9441
159	VK3	0.9441
160	DRL	0.9441
161	DBH	0.9438
162	7B4	0.9438
163	6M9	0.9438
164	ADK	0.9437
165	3MA	0.9437
166	MUA	0.9437
167	5XC	0.9436
168	LZM	0.9433
169	M1A	0.9433
170	IJZ	0.9431
171	T6C	0.9431
172	5RG	0.9431
173	12B	0.9430
174	FE DB1	0.9429
175	HMU	0.9428
176	KT7	0.9427
177	M1E	0.9427
178	7MH	0.9425
179	8S0	0.9423
180	AZ9	0.9420
181	ORO	0.9419
182	42A	0.9418
183	6VD	0.9418
184	67N	0.9417
185	4M0	0.9415
186	1P7	0.9414
187	XQG	0.9414
188	B60	0.9412
189	S76	0.9411
190	GIO	0.9407
191	BHA	0.9406
192	C2U	0.9405
193	KIB	0.9404
194	2ZV	0.9403
195	7W4	0.9400
196	D07	0.9400
197	DOB	0.9399
198	Q6T	0.9397
199	JZ3	0.9396
200	ET2	0.9394
201	XHP	0.9391
202	F5B	0.9390
203	AKH	0.9389
204	680	0.9389
205	ZZT	0.9389
206	O72	0.9387
207	5WX	0.9386
208	MO8	0.9385
209	B57	0.9385
210	M0Q	0.9383
211	MR1	0.9383
212	QPR	0.9382
213	YSO	0.9380
214	36R	0.9380
215	LSA	0.9380
216	OXQ	0.9380
217	5B1	0.9379
218	7VS	0.9378
219	M0W	0.9377
220	3ID	0.9376
221	VNL	0.9375
222	GAG	0.9374
223	DMD	0.9371
224	CLW	0.9371
225	TEP	0.9370
226	GTQ	0.9366
227	HQD	0.9362
228	5WV	0.9362
229	GBD	0.9362
230	4MU	0.9362
231	82I	0.9362
232	8GC	0.9362
233	ISN	0.9361
234	GAB	0.9361
235	60P	0.9360
236	34D	0.9359
237	KIA	0.9359
238	GRE	0.9359
239	IND	0.9356
240	KKN	0.9355
241	39A	0.9352
242	6M4	0.9352
243	NTM	0.9350
244	F9Y	0.9349
245	DIU	0.9348
246	BR8	0.9347
247	QWN	0.9345
248	DOR	0.9345
249	OTW	0.9343
250	2DR	0.9343
251	AW5	0.9342
252	QUZ	0.9341
253	37T	0.9341
254	XQ0	0.9340
255	2ZQ	0.9339
256	HLZ	0.9339
257	0R1	0.9338
258	3WA	0.9337
259	23A	0.9337
260	BZI	0.9337
261	1DW	0.9337
262	MAQ	0.9333
263	LZ1	0.9333
264	NDM	0.9332
265	BZF	0.9332
266	VGD	0.9332
267	6F0	0.9331
268	3NT	0.9331
269	GVH	0.9331
270	DBJ	0.9330
271	0CT	0.9330
272	24B	0.9330
273	1P8	0.9329
274	54G	0.9329
275	FP1	0.9328
276	5RN	0.9328
277	MPI	0.9324
278	3HB	0.9323
279	0W8	0.9323
280	6M1	0.9322
281	42C	0.9321
282	8H8	0.9321
283	GAL	0.9321
284	MVN	0.9320
285	DEN	0.9320
286	5HN	0.9319
287	TH7	0.9319
288	JBQ	0.9316
289	EXO	0.9316
290	5WY	0.9314
291	0R0	0.9313
292	AX2	0.9313
293	QX4	0.9313
294	NPY	0.9311
295	4CS	0.9311
296	HHA	0.9310
297	13X	0.9310
298	4JP	0.9309
299	3SK	0.9308
300	NK	0.9307
301	4JT	0.9307
302	HY3	0.9307
303	7ZE	0.9306
304	5M0	0.9306
305	5AN	0.9306
306	6CS	0.9305
307	44W	0.9303
308	6UA	0.9303
309	FUL	0.9302
310	JFD	0.9300
311	PHT	0.9300
312	261	0.9297
313	TBP	0.9295
314	R8V	0.9295
315	ES7	0.9293
316	XXR	0.9292
317	TDR	0.9290
318	5AC	0.9289
319	B62	0.9289
320	0P6	0.9288
321	5VM	0.9287
322	M1H	0.9287
323	NSP	0.9284
324	DQU	0.9283
325	G5V	0.9283
326	5ZE	0.9283
327	PRZ	0.9282
328	CTS	0.9281
329	PXL	0.9280
330	OVV	0.9279
331	329	0.9278
332	ES2	0.9278
333	8CM	0.9276
334	KYD	0.9276
335	R8A	0.9275
336	0N7	0.9272
337	ABV	0.9271
338	2FG	0.9269
339	286	0.9267
340	URF	0.9267
341	3AY	0.9265
342	WDL	0.9263
343	QXW	0.9263
344	K17	0.9262
345	3AB	0.9261
346	INE	0.9260
347	R8S	0.9257
348	12Q	0.9256
349	0FO	0.9250
350	9TZ	0.9248
351	2AL	0.9248
352	KJY	0.9247
353	F0J	0.9246
354	2ZX	0.9246
355	GLA	0.9246
356	NID	0.9244
357	KJH	0.9243
358	TBS	0.9243
359	WBU	0.9243
360	ISE	0.9243
361	ZZ3	0.9242
362	D1X	0.9238
363	2HQ	0.9237
364	IPZ	0.9237
365	5MK	0.9233
366	7VJ	0.9233
367	DFB	0.9232
368	5QX	0.9228
369	SX1	0.9227
370	KLW	0.9227
371	AX7	0.9226
372	86J	0.9225
373	TH0	0.9225
374	PXM	0.9224
375	ERH	0.9222
376	4ME	0.9222
377	IFL	0.9219
378	PYQ	0.9218
379	ICO	0.9218
380	HQT	0.9218
381	270	0.9217
382	3DM	0.9217
383	IDM	0.9216
384	47J	0.9216
385	53C	0.9216
386	NPO	0.9216
387	32X	0.9215
388	WCE	0.9214
389	TTL	0.9214
390	INS	0.9213
391	5UC	0.9212
392	ICP	0.9212
393	44V	0.9212
394	3BZ	0.9211
395	XYS	0.9211
396	ASO	0.9210
397	VNJ	0.9204
398	1MC	0.9202
399	A7W	0.9200
400	PYD	0.9200
401	3XX	0.9200
402	4HO	0.9199
403	MCT	0.9199
404	GYE	0.9199
405	BEN	0.9197
406	OAA	0.9196
407	CWS	0.9195
408	FCB	0.9194
409	2CK	0.9190
410	7W1	0.9190
411	JZ9	0.9190
412	SWA	0.9190
413	G1O	0.9189
414	FBB	0.9188
415	CFF	0.9188
416	2MI	0.9186
417	M2H	0.9186
418	MFB	0.9186
419	MWM	0.9181
420	2H5	0.9181
421	3RK	0.9180
422	F12	0.9178
423	92K	0.9175
424	BRT	0.9174
425	2MP	0.9174
426	II6	0.9174
427	275	0.9173
428	1WG	0.9172
429	K2T	0.9171
430	SKA	0.9171
431	12M	0.9170
432	F81	0.9169
433	PFB	0.9167
434	LGC	0.9167
435	KUF	0.9166
436	E7Z	0.9166
437	P92	0.9166
438	4ZE	0.9166
439	3MB	0.9163
440	KOJ	0.9163
441	2EC	0.9162
442	RPQ	0.9161
443	A1U	0.9160
444	4ZC	0.9160
445	V55	0.9159
446	SYV	0.9159
447	SHG	0.9158
448	34A	0.9157
449	OVM	0.9154
450	SHA	0.9154
451	3Z7	0.9153
452	JUG	0.9148
453	DHK	0.9148
454	YCP	0.9148
455	149	0.9147
456	2AC	0.9144
457	BEZ	0.9142
458	L3Q	0.9141
459	X05	0.9140
460	43M	0.9140
461	P3K	0.9138
462	4AA	0.9138
463	8ZE	0.9138
464	5QY	0.9138
465	K8X	0.9136
466	PRF	0.9134
467	9KT	0.9133
468	RM4	0.9133
469	XYD	0.9132
470	TCZ	0.9132
471	APZ	0.9131
472	GDE	0.9131
473	NCA	0.9131
474	X09	0.9130
475	1PT	0.9130
476	3MG	0.9129
477	2ZM	0.9127
478	PYG	0.9126
479	FB1	0.9126
480	MRW	0.9125
481	NBZ	0.9125
482	XBZ	0.9122
483	150	0.9122
484	TM7	0.9119
485	DHQ	0.9119
486	BMA	0.9118
487	GJS	0.9117
488	PQ0	0.9117
489	PAB	0.9117
490	3PF	0.9115
491	4JO	0.9114
492	DIN	0.9113
493	6NT	0.9113
494	51R	0.9112
495	BAM	0.9112
496	G3E	0.9111
497	3DO	0.9108
498	ARB	0.9108
499	NIO	0.9107
500	4XR	0.9107
501	5JC	0.9106
502	6ME	0.9105
503	CTL	0.9105
504	GM7	0.9104
505	G2F	0.9104
506	KJU	0.9103
507	PHB	0.9102
508	3IT	0.9102
509	VOH	0.9101
510	PDC	0.9101
511	3FA	0.9100
512	FFP	0.9100
513	A13	0.9099
514	PHH	0.9098
515	GCU	0.9098
516	5MH	0.9097
517	BEA	0.9096
518	717	0.9096
519	4CL	0.9094
520	QOS	0.9092
521	2CQ	0.9092
522	GMN	0.9091
523	MBD	0.9091
524	GIV	0.9090
525	DIE	0.9089
526	284	0.9088
527	4M4	0.9086
528	SOE	0.9086
529	4XV	0.9085
530	HT4	0.9084
531	TIU	0.9084
532	0MK	0.9084
533	7ME	0.9081
534	FUC	0.9081
535	IUR	0.9078
536	FBG	0.9078
537	7CZ	0.9077
538	CWJ	0.9075
539	RNS	0.9074
540	HFB	0.9074
541	M2K	0.9073
542	MBG	0.9073
543	3Z8	0.9071
544	3NY	0.9071
545	RIP	0.9070
546	PZA	0.9069
547	FUF	0.9068
548	0TR	0.9068
549	3CE	0.9067
550	IP0	0.9067
551	6PC	0.9066
552	2C9	0.9066
553	1P3	0.9066
554	RCO	0.9065
555	IPB	0.9064
556	KYA	0.9064
557	IV2	0.9063
558	VGL	0.9062
559	JZ2	0.9062
560	RIB	0.9062
561	4JJ	0.9061
562	3MC	0.9061
563	Z5P	0.9061
564	280	0.9061
565	MZG	0.9060
566	BHO	0.9060
567	2MY	0.9059
568	N2I	0.9057
569	FPY	0.9055
570	45C	0.9054
571	3OC	0.9054
572	HBA	0.9054
573	URA	0.9054
574	6MH	0.9053
575	QAT	0.9052
576	GZ8	0.9051
577	2YU	0.9051
578	ZVO	0.9050
579	MWJ	0.9049
580	4Z4	0.9048
581	TOF	0.9048
582	ODO	0.9048
583	GOG	0.9047
584	1GN	0.9047
585	MAN	0.9047
586	27Y	0.9046
587	CYT	0.9046
588	3CH	0.9045
589	YQA	0.9044
590	MLT	0.9044
591	J5I	0.9043
592	MS9	0.9043
593	R9S	0.9043
594	ISZ	0.9042
595	ABI	0.9041
596	2CM	0.9041
597	OW4	0.9041
598	BCF	0.9040
599	CRS	0.9040
600	RAM	0.9038
601	2HU	0.9037
602	AIN	0.9035
603	SE2	0.9033
604	BBF	0.9032
605	LG3	0.9031
606	FBV	0.9030
607	3FH	0.9030
608	209	0.9029
609	FLM	0.9028
610	EYK	0.9028
611	AZF	0.9028
612	IFM	0.9027
613	4NC	0.9026
614	BDP	0.9026
615	GIM	0.9026
616	D48	0.9024
617	14J	0.9024
618	AUD	0.9024
619	HIS	0.9024
620	4HM	0.9023
621	0HO	0.9023
622	2MN	0.9021
623	MWP	0.9021
624	DQN	0.9020
625	GTZ	0.9020
626	LT2	0.9020
627	SJ5	0.9019
628	0HN	0.9018
629	1F1	0.9018
630	E5X	0.9017
631	BR9	0.9016
632	6NI	0.9016
633	QAS	0.9015
634	TSS	0.9015
635	LKA	0.9015
636	BSP	0.9014
637	0JD	0.9014
638	XIY	0.9014
639	5CL	0.9013
640	RHU	0.9013
641	5RO	0.9013
642	H33	0.9011
643	DBX	0.9011
644	EV0	0.9009
645	15L	0.9008
646	26D	0.9008
647	WOO	0.9007
648	UNU	0.9006
649	6RQ	0.9006
650	TLD	0.9005
651	EUG	0.9005
652	URP	0.9003
653	ZZ8	0.9000
654	NTZ	0.9000
655	LI6	0.9000
656	5NI	0.9000
657	NTN	0.8999
658	FGZ	0.8998
659	2BG	0.8998
660	HNQ	0.8998
661	JZ1	0.8998
662	OXZ	0.8997
663	8WO	0.8996
664	TM4	0.8995
665	LG5	0.8995
666	DUB	0.8994
667	GXY	0.8993
668	FPK	0.8993
669	FBT	0.8992
670	DHB	0.8990
671	Z82	0.8990
672	NDH	0.8989
673	BVF	0.8988
674	TWO	0.8987
675	IBF	0.8986
676	PCA	0.8983
677	F3B	0.8982
678	KDV	0.8982
679	2A9	0.8980
680	2FQ	0.8979
681	XM0	0.8979
682	MQN	0.8977
683	AEZ	0.8977
684	NNO	0.8976
685	8WT	0.8974
686	INO	0.8974
687	HLD	0.8973
688	2LP	0.8973
689	4XS	0.8973
690	4VP	0.8973
691	CLZ	0.8972
692	JAW	0.8972
693	ZWZ	0.8972
694	IDH	0.8972
695	PX7	0.8972
696	ALL	0.8971
697	SXS	0.8970
698	K5W	0.8970
699	LCN	0.8969
700	23J	0.8967
701	KBG	0.8966
702	4JQ	0.8965
703	XX2	0.8964
704	FRU	0.8964
705	0TU	0.8959
706	J1Z	0.8958
707	NOY	0.8957
708	J9Q	0.8956
709	4YO	0.8955
710	CFI	0.8954
711	JA8	0.8953
712	5GU	0.8953
713	GTR	0.8953
714	NIZ	0.8952
715	I1N	0.8952
716	GAF	0.8952
717	SKM	0.8952
718	H76	0.8951
719	J9T	0.8950
720	MYJ	0.8949
721	HGQ	0.8949
722	P72	0.8949
723	3A9	0.8948
724	K22	0.8947
725	2FY	0.8947
726	23W	0.8947
727	G4D	0.8946
728	8OZ	0.8946
729	FCA	0.8944
730	AS3	0.8943
731	X6X	0.8943
732	MVL	0.8943
733	DPZ	0.8942
734	PCI	0.8942
735	GV9	0.8942
736	K32	0.8941
737	1M2	0.8941
738	OA3	0.8940
739	F4Z	0.8940
740	B3R	0.8940
741	2HO	0.8937
742	GCB	0.8936
743	8GF	0.8935
744	PLQ	0.8935
745	EVA	0.8934
746	97T	0.8932
747	40O	0.8932
748	4A3	0.8931
749	N7P	0.8931
750	FHB	0.8930
751	BSX	0.8929
752	173	0.8929
753	HX3	0.8929
754	3ZQ	0.8928
755	TTY	0.8927
756	20J	0.8927
757	EKZ	0.8926
758	JB8	0.8925
759	7B3	0.8924
760	Q7A	0.8924
761	NCD	0.8923
762	AJV	0.8922
763	94W	0.8922
764	Y8I	0.8922
765	K6X	0.8921
766	JTH	0.8921
767	GIF	0.8920
768	2MH	0.8920
769	AC0	0.8918
770	SS1	0.8918
771	3HM	0.8917
772	1Y6	0.8917
773	P9P	0.8917
774	JKZ	0.8917
775	7WR	0.8916
776	TC7	0.8914
777	DUC	0.8914
778	FQI	0.8913
779	4MA	0.8913
780	CAQ	0.8913
781	BK9	0.8912
782	4TU	0.8910
783	AGK	0.8910
784	HBD	0.8909
785	JLZ	0.8909
786	PBZ	0.8909
787	PAF	0.8909
788	N8Y	0.8908
789	4P5	0.8908
790	OXE	0.8908
791	4FA	0.8908
792	826	0.8907
793	OVP	0.8904
794	YIO	0.8903
795	93K	0.8899
796	HEW	0.8899
797	SRT	0.8897
798	M3T	0.8896
799	0GZ	0.8895
800	MNM	0.8895
801	HQE	0.8892
802	LMR	0.8892
803	DMJ	0.8890
804	QSC	0.8890
805	GTL	0.8890
806	174	0.8889
807	FAN	0.8889
808	PBC	0.8888
809	92Z	0.8888
810	JDN	0.8886
811	4H2	0.8885
812	7MU	0.8885
813	URQ	0.8885
814	DYA	0.8884
815	DNC	0.8883
816	BDF	0.8883
817	HTP	0.8883
818	DFU	0.8880
819	8XQ	0.8880
820	HA7	0.8879
821	L89	0.8878
822	GZL	0.8878
823	9FL	0.8877
824	O2A	0.8877
825	C2A	0.8877
826	SRO	0.8875
827	3MH	0.8873
828	FP2	0.8871
829	ABE	0.8870
830	WOT	0.8870
831	1AN	0.8869
832	282	0.8869
833	PRO	0.8869
834	QSB	0.8868
835	1DV	0.8867
836	ARA	0.8867
837	MZB	0.8867
838	CIG	0.8866
839	FPN	0.8866
840	M58	0.8864
841	DA1	0.8864
842	PYC	0.8863
843	52C	0.8863
844	PZI	0.8863
845	LG4	0.8862
846	XUL	0.8861
847	SVD	0.8861
848	Q71	0.8859
849	9R5	0.8859
850	BCU	0.8858
851	HHQ	0.8858
852	QSH	0.8858
853	FBU	0.8852
854	PCR	0.8851
855	RSO	0.8851
856	1DU	0.8850
857	9TY	0.8849
858	XBT	0.8846
859	X8D	0.8845
860	76X	0.8845
861	8LG	0.8844
862	CHB	0.8842
863	9TW	0.8842
864	4PW	0.8842
865	938	0.8841
866	N8P	0.8841
867	H6B	0.8841
868	BEW	0.8840
869	DGJ	0.8839
870	285	0.8839
871	GCO	0.8839
872	2AF	0.8838
873	PXY	0.8838
874	FOA	0.8838
875	PA1	0.8837
876	GXL	0.8837
877	AFR	0.8835
878	TFU	0.8835
879	HXX	0.8833
880	TGX	0.8833
881	EJZ	0.8832
882	AMG	0.8832
883	YTB	0.8831
884	15N	0.8829
885	0FN	0.8829
886	GOX	0.8828
887	SW7	0.8828
888	5NE	0.8828
889	JZ0	0.8828
890	6LW	0.8827
891	ASC	0.8827
892	94N	0.8826
893	JXN	0.8824
894	GOO	0.8824
895	1LN	0.8824
896	4JU	0.8824
897	F31	0.8823
898	PEY	0.8821
899	C21	0.8820
900	FLC	0.8820
901	B5D	0.8819
902	M5N	0.8816
903	PD2	0.8816
904	25R	0.8816
905	GLT	0.8815
906	ABN	0.8815
907	MFU	0.8815
908	92P	0.8813
909	FBW	0.8813
910	ENL	0.8813
911	XCZ	0.8812
912	CN0	0.8812
913	MJ2	0.8811
914	T9G	0.8811
915	2PC	0.8810
916	SF9	0.8809
917	2CH	0.8806
918	HTS	0.8805
919	HBX	0.8804
920	SYN	0.8804
921	93Q	0.8803
922	OTD	0.8803
923	2XX	0.8802
924	ASP	0.8801
925	LRH	0.8800
926	FBA	0.8800
927	UFV	0.8799
928	C2Y	0.8798
929	1XX	0.8798
930	2F6	0.8796
931	KBB	0.8792
932	0LH	0.8792
933	1U6	0.8792
934	8G0	0.8789
935	JBN	0.8789
936	JND	0.8788
937	6X8	0.8788
938	TLA	0.8787
939	GT0	0.8786
940	IHB	0.8786
941	3R6	0.8786
942	2LY	0.8785
943	NGO	0.8784
944	H8N	0.8782
945	KPL	0.8782
946	KFH	0.8780
947	SYA	0.8780
948	HA5	0.8780
949	TAR	0.8779
950	PEZ	0.8779
951	SOR	0.8778
952	4JL	0.8777
953	V6F	0.8777
954	6BL	0.8775
955	NVU	0.8775
956	HHR	0.8772
957	ADA	0.8772
958	DHR	0.8767
959	FPI	0.8767
960	YAN	0.8765
961	FCR	0.8765
962	DNF	0.8765
963	PH2	0.8764
964	GLF	0.8763
965	FDK	0.8761
966	H3M	0.8760
967	PKU	0.8760
968	PY7	0.8760
969	MT5	0.8760
970	PNZ	0.8760
971	NEQ	0.8758
972	0F9	0.8757
973	6OT	0.8756
974	PYF	0.8756
975	069	0.8754
976	278	0.8754
977	39U	0.8754
978	MZW	0.8752
979	FHN	0.8751
980	PRY	0.8750
981	4XX	0.8750
982	PFL	0.8750
983	TZC	0.8748
984	JZ4	0.8748
985	FH2	0.8746
986	E1T	0.8746
987	UY7	0.8746
988	5WU	0.8745
989	9FE	0.8744
990	ANN	0.8744
991	9CA	0.8743
992	NBE	0.8742
993	DS0	0.8742
994	IUP	0.8742
995	IFP	0.8740
996	RB5	0.8738
997	4CH	0.8737
998	MAK	0.8737
999	3BU	0.8737
1000	FBM	0.8734
1001	AC6	0.8734
1002	4KL	0.8734
1003	60Q	0.8733
1004	I6G	0.8733
1005	TT4	0.8733
1006	DEE	0.8733
1007	8GK	0.8733
1008	B2J	0.8732
1009	GLY PRO	0.8732
1010	ECE	0.8731
1011	7N0	0.8729
1012	226	0.8726
1013	OMD	0.8721
1014	OK7	0.8720
1015	BNT	0.8719
1016	LT8	0.8714
1017	BML	0.8713
1018	ZZZ	0.8713
1019	MHK	0.8712
1020	TP5	0.8710
1021	C2B	0.8710
1022	H5B	0.8709
1023	KIV	0.8709
1024	HIO	0.8708
1025	LDP	0.8708
1026	4HS	0.8707
1027	FLV	0.8707
1028	JU2	0.8706
1029	IT2	0.8703
1030	PBA	0.8701
1031	MMA	0.8700
1032	3AL	0.8700
1033	RMN	0.8700
1034	7MX	0.8699
1035	OHP	0.8697
1036	R9Y	0.8697
1037	HPY	0.8695
1038	FLA	0.8695
1039	PBE	0.8694
1040	IF7	0.8694
1041	X0V	0.8694
1042	JZ5	0.8692
1043	J01	0.8691
1044	2KA	0.8689
1045	FDR	0.8688
1046	265	0.8686
1047	2TQ	0.8686
1048	KP6	0.8685
1049	SAN	0.8685
1050	1X7	0.8684
1051	FA3	0.8684
1052	NXA	0.8683
1053	1U1	0.8682
1054	2PG	0.8682
1055	3C1	0.8680
1056	ARW	0.8678
1057	9X7	0.8676
1058	7WG	0.8675
1059	15E	0.8674
1060	HKD	0.8673
1061	4JN	0.8672
1062	3C2	0.8670
1063	4JM	0.8670
1064	TSU	0.8670
1065	AAS	0.8670
1066	M4E	0.8669
1067	6HQ	0.8669
1068	1IT	0.8668
1069	FUB	0.8668
1070	TPA	0.8667
1071	N2Z	0.8665
1072	H62	0.8664
1073	DNA	0.8663
1074	9ZE	0.8663
1075	4ZA	0.8663
1076	260	0.8663
1077	UFO	0.8661
1078	EMZ	0.8660
1079	1MR	0.8660
1080	TMZ	0.8658
1081	JAB	0.8657
1082	4NM	0.8657
1083	TRA	0.8653
1084	LYL	0.8652
1085	TMT	0.8652
1086	R2B	0.8652
1087	AX3	0.8652
1088	948	0.8651
1089	F1A	0.8651
1090	E3D	0.8651
1091	SIF	0.8651
1092	7D2	0.8650
1093	06B	0.8649
1094	LFR	0.8647
1095	YRL	0.8644
1096	XYL	0.8642
1097	CGB	0.8641
1098	PHU	0.8640
1099	ZBT	0.8640
1100	DHS	0.8640
1101	AEF	0.8638
1102	A65	0.8636
1103	4WL	0.8634
1104	K34	0.8629
1105	IOL	0.8629
1106	SMV	0.8628
1107	1AL	0.8627
1108	HQJ	0.8622
1109	091	0.8622
1110	SR1	0.8620
1111	8W9	0.8617
1112	4FH	0.8616
1113	LDR	0.8615
1114	OHG	0.8614
1115	ICF	0.8613
1116	HYP	0.8612
1117	GCV	0.8608
1118	259	0.8605
1119	F9P	0.8603
1120	BZ2	0.8603
1121	TZE	0.8599
1122	NSG	0.8598
1123	1DQ	0.8598
1124	G12	0.8597
1125	LDU	0.8597
1126	FB2	0.8597
1127	5NS	0.8597
1128	9RW	0.8594
1129	BPU	0.8587
1130	TEO	0.8585
1131	O7U	0.8579
1132	PEP	0.8578
1133	PBR	0.8570
1134	9AP	0.8568
1135	6JN	0.8555
1136	FA6	0.8554
1137	8NX	0.8553
1138	XRG	0.8550
1139	SMN	0.8550
1140	18N	0.8545
1141	DX3	0.8545
1142	ZXD	0.8544
1143	SFU	0.8543
1144	PAC	0.8537
1145	K37	0.8536
1146	3V4	0.8533
1147	AA	0.8530
1148	6KT	0.8518

Similar Binding Sites (Proteins are less than 50% similar to leader)

Pocket No.: 1; Query (leader) PDB : 7KDR; Ligand: J1L; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 1) in the query (biounit: 7kdr.bio1) has 48 residues
No:	Leader PDB	Ligand	Sequence Similarity

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