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Showing PDB: 5WB6

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Receptor | Ligand | View in 3D

Family: 90% | 70% | 50% | site

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      Structure Biounit | Ligand Information

PDB           : .ZIP | .CSV

Family 90% : .ZIP | .CSV

Class         : .ZIP | .CSV

Receptor

PDB id	Resolution	Class	Description	Source	Keywords
5WB6	2.35 Å	EC: 3.4.21.27	FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(11S)-11-({ CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}AMINO)-6-FLU1 ,3,4,10,11,13-HEXAHYDRO-2H-5,9:15,12-DI(AZENO)-1,13- BE NZODIAZACYCLOHEPTADECIN-18-YL]CARBAMATE	HOMO SAPIENS	HYDROLASE SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIINHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.:	MACROCYCLIC FACTOR XIA INHIBITORS. BIOORG. MED. CHEM. LETT. V. 27 4056 2017

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
EDO	A:312; A:316; A:310; A:307; A:315; A:311; A:304; A:303; A:308; A:309; A:313; A:305; A:314; A:306;	Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid;	none; none; none; none; none; none; none; none; none; none; none; none; none; none;	submit data		62.068	C2 H6 O2	C(CO)...
9ZM	A:301;	Valid;	none;	Ki = 0.02 nM		657.054	C31 H26 Cl F N10 O4	COC(=...
SO4	A:302;	Invalid;	none;	submit data		96.063	O4 S	[O-]S...

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90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
5WB6	2.35 Å	EC: 3.4.21.27	FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(11S)-11-({ CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}AMINO)-6-FLU1 ,3,4,10,11,13-HEXAHYDRO-2H-5,9:15,12-DI(AZENO)-1,13- BE NZODIAZACYCLOHEPTADECIN-18-YL]CARBAMATE	HOMO SAPIENS	HYDROLASE SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIINHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.:	MACROCYCLIC FACTOR XIA INHIBITORS. BIOORG. MED. CHEM. LETT. V. 27 4056 2017

Members (45)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	5TKU	Ki = 0.16 nM	7DK	C28 H28 Cl N9 O4	COC(=O)Nc1....
2	4NA8	Ki = 1.5 nM	1T6	C31 H28 N4 O3	[H]/N=C(/c....
3	5WB6	Ki = 0.02 nM	9ZM	C31 H26 Cl F N10 O4	COC(=O)Nc1....
4	5Q0H	Ki = 12 nM	9F1	C27 H26 Cl F2 N5 O4	Cc1cc(c(c(....
5	5TKT	Ki = 3.2 nM	7DS	C28 H26 Cl N9 O4	COC(=O)Nc1....
6	4CRG	-	J4X	C22 H18 N6 O	[H]/N=C(c1....
7	5EXL	Ki = 3.7 nM	5SS	C28 H31 N5 O2	c1ccc(cc1)....
8	6TS5	ic50 = 0.003 uM	NW2	C27 H29 N O5	CC(C)c1cc(....
9	6VLU	Ki = 149.1 nM	R2Y	C27 H37 F2 N5 O2	CC(C)C[C@H....
10	5E2O	Ki = 2 nM	5JM	C26 H21 Cl N6 O4	c1ccc(cc1)....
11	4CRB	Ki = 0.027 uM	7P0	C28 H24 Cl N7 O4	c1ccc(cc1)....
12	6TS6	ic50 = 0.004 uM	NW5	C27 H26 N2 O4	CC(C)(C#N)....
13	5TKS	Ki = 68 nM	7DL	C29 H30 Cl2 N8 O3	COC(=O)Nc1....
14	5QTY	Ki = 2.5 nM	QLJ	C32 H33 Cl N8 O5	CCOC(=O)[C....
15	5Q0E	Ki = 0.69 nM	9FD	C29 H30 Cl N9 O4	C[C@H]1CCC....
16	4CRE	-	MVN	C10 H8 Cl N O	CC1=CC(=O)....
17	4CRA	Ki = 0.06 uM	XJ8	C29 H25 N5 O4	c1ccc(cc1)....
18	1ZHR	-	BEN	C7 H8 N2	[H]/N=C(c1....
19	5E2P	Ki = 1.6 nM	7P0	C28 H24 Cl N7 O4	c1ccc(cc1)....
20	3BG8	-	BEN	C7 H8 N2	[H]/N=C(c1....
21	4X6P	Ki = 5 nM	3YU	C28 H23 Cl N10 O	c1ccc(cc1)....
22	5Q0D	Ki = 1 nM	9EY	C27 H26 Cl N9 O4	COC(=O)Nc1....
23	4X6O	Ki = 1.9 nM	3Y4	C29 H26 Cl2 N8 O3	COC(=O)Nc1....
24	5EXN	Ki = 23 nM	5SU	C31 H26 Cl N7 O3	COC(=O)Nc1....
25	4CR9	Ki = 80 uM	OTW	C10 H11 N3	Cc1cc(nc2c....
26	6TS4	ic50 = 2.8 uM	J7B	C22 H20 N2 O3	c1ccc(c(c1....
27	6USY	Ki = 0.0004 uM	QGS	C28 H28 N2 O4	CC(C)c1cc(....
28	4CRC	Ki = 0.0019 uM	OTM	C26 H21 Cl N10 O2	c1ccc(cc1)....
29	5QCL	Ki = 11 nM	BUY	C27 H21 Cl N6 O4	c1ccc2c(c1....
30	1ZHM	-	BEN	C7 H8 N2	[H]/N=C(c1....
31	5EXM	Ki = 6.3 nM	5ST	C29 H34 N4 O3	COC(=O)Nc1....
32	4TY7	Ki = 0.3 nM	39F	C26 H30 Cl N7 O	c1ccc(cc1)....
33	5QTT	Ki = 3.4 nM	QEY	C30 H29 Cl F N7 O4	C[C@@H]1CC....
34	6W50	Ki = 0.3 nM	SWP	C31 H29 Cl F2 N4 O4	C[C@@H]1CC....
35	5QQP	Ki = 5.3 nM	NR7	C29 H30 Cl N5 O4	COC(=O)Nc1....
36	6C0S	Ki = 89 nM	EEJ	C31 H31 Cl2 N9 O4	CC(=O)N1CC....
37	4CRF	Ki = 0.0005 uM	R9B	C29 H23 Cl N4 O5	c1ccc(cc1)....
38	5QCN	Ki = 6 nM	BVM	C36 H34 Cl N7 O7	CCOC(=O)[C....
39	6VLV	Ki = 5.33 nM	R3A	C19 H25 Cl N6 O4 S	[H]/N=C(/N....
40	5QTV	Ki = 1.1 nM	QLS	C28 H27 Cl F3 N9 O3	COC(=O)Nc1....
41	4X6M	Ki = 5.8 nM	3Y3	C27 H26 Cl2 N8 O	c1ccc(cc1)....
42	5QTW	Ki = 0.46 nM	QLM	C29 H30 Cl N9 O5	COC(=O)[C@....
43	4CR5	Ki = 70 uM	0TU	C9 H6 Cl N O	c1cc2c(cc1....
44	4CRD	Ki = 0.08 uM	OTJ	C22 H22 Cl2 N8 O3	COC(=O)Nc1....
45	5QCM	Ki = 110 nM	BVJ	C28 H23 Cl F N7 O4	COC(=O)Nc1....

70% Homology Family (50)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	5TKU	Ki = 0.16 nM	7DK	C28 H28 Cl N9 O4	COC(=O)Nc1....
2	4NA8	Ki = 1.5 nM	1T6	C31 H28 N4 O3	[H]/N=C(/c....
3	5WB6	Ki = 0.02 nM	9ZM	C31 H26 Cl F N10 O4	COC(=O)Nc1....
4	5Q0H	Ki = 12 nM	9F1	C27 H26 Cl F2 N5 O4	Cc1cc(c(c(....
5	5TKT	Ki = 3.2 nM	7DS	C28 H26 Cl N9 O4	COC(=O)Nc1....
6	4CRG	-	J4X	C22 H18 N6 O	[H]/N=C(c1....
7	5EXL	Ki = 3.7 nM	5SS	C28 H31 N5 O2	c1ccc(cc1)....
8	6TS5	ic50 = 0.003 uM	NW2	C27 H29 N O5	CC(C)c1cc(....
9	6VLU	Ki = 149.1 nM	R2Y	C27 H37 F2 N5 O2	CC(C)C[C@H....
10	5E2O	Ki = 2 nM	5JM	C26 H21 Cl N6 O4	c1ccc(cc1)....
11	4CRB	Ki = 0.027 uM	7P0	C28 H24 Cl N7 O4	c1ccc(cc1)....
12	6TS6	ic50 = 0.004 uM	NW5	C27 H26 N2 O4	CC(C)(C#N)....
13	5TKS	Ki = 68 nM	7DL	C29 H30 Cl2 N8 O3	COC(=O)Nc1....
14	5QTY	Ki = 2.5 nM	QLJ	C32 H33 Cl N8 O5	CCOC(=O)[C....
15	5Q0E	Ki = 0.69 nM	9FD	C29 H30 Cl N9 O4	C[C@H]1CCC....
16	4CRE	-	MVN	C10 H8 Cl N O	CC1=CC(=O)....
17	4CRA	Ki = 0.06 uM	XJ8	C29 H25 N5 O4	c1ccc(cc1)....
18	1ZHR	-	BEN	C7 H8 N2	[H]/N=C(c1....
19	5E2P	Ki = 1.6 nM	7P0	C28 H24 Cl N7 O4	c1ccc(cc1)....
20	3BG8	-	BEN	C7 H8 N2	[H]/N=C(c1....
21	4X6P	Ki = 5 nM	3YU	C28 H23 Cl N10 O	c1ccc(cc1)....
22	5Q0D	Ki = 1 nM	9EY	C27 H26 Cl N9 O4	COC(=O)Nc1....
23	4X6O	Ki = 1.9 nM	3Y4	C29 H26 Cl2 N8 O3	COC(=O)Nc1....
24	5EXN	Ki = 23 nM	5SU	C31 H26 Cl N7 O3	COC(=O)Nc1....
25	4CR9	Ki = 80 uM	OTW	C10 H11 N3	Cc1cc(nc2c....
26	6TS4	ic50 = 2.8 uM	J7B	C22 H20 N2 O3	c1ccc(c(c1....
27	6USY	Ki = 0.0004 uM	QGS	C28 H28 N2 O4	CC(C)c1cc(....
28	4CRC	Ki = 0.0019 uM	OTM	C26 H21 Cl N10 O2	c1ccc(cc1)....
29	5QCL	Ki = 11 nM	BUY	C27 H21 Cl N6 O4	c1ccc2c(c1....
30	1ZHM	-	BEN	C7 H8 N2	[H]/N=C(c1....
31	5EXM	Ki = 6.3 nM	5ST	C29 H34 N4 O3	COC(=O)Nc1....
32	4TY7	Ki = 0.3 nM	39F	C26 H30 Cl N7 O	c1ccc(cc1)....
33	5QTT	Ki = 3.4 nM	QEY	C30 H29 Cl F N7 O4	C[C@@H]1CC....
34	6W50	Ki = 0.3 nM	SWP	C31 H29 Cl F2 N4 O4	C[C@@H]1CC....
35	5QQP	Ki = 5.3 nM	NR7	C29 H30 Cl N5 O4	COC(=O)Nc1....
36	6C0S	Ki = 89 nM	EEJ	C31 H31 Cl2 N9 O4	CC(=O)N1CC....
37	4CRF	Ki = 0.0005 uM	R9B	C29 H23 Cl N4 O5	c1ccc(cc1)....
38	5QCN	Ki = 6 nM	BVM	C36 H34 Cl N7 O7	CCOC(=O)[C....
39	6VLV	Ki = 5.33 nM	R3A	C19 H25 Cl N6 O4 S	[H]/N=C(/N....
40	5QTV	Ki = 1.1 nM	QLS	C28 H27 Cl F3 N9 O3	COC(=O)Nc1....
41	4X6M	Ki = 5.8 nM	3Y3	C27 H26 Cl2 N8 O	c1ccc(cc1)....
42	5QTW	Ki = 0.46 nM	QLM	C29 H30 Cl N9 O5	COC(=O)[C@....
43	4CR5	Ki = 70 uM	0TU	C9 H6 Cl N O	c1cc2c(cc1....
44	4CRD	Ki = 0.08 uM	OTJ	C22 H22 Cl2 N8 O3	COC(=O)Nc1....
45	5QCM	Ki = 110 nM	BVJ	C28 H23 Cl F N7 O4	COC(=O)Nc1....
46	2ANW	-	BAM	C7 H9 N2	c1ccc(cc1)....
47	2ANY	-	BAM	C7 H9 N2	c1ccc(cc1)....
48	5TJX	-	GBT	C29 H33 N7 O3	Cc1c2c(cc(....
49	6O1S	-	7SD	C23 H25 N7 O	Cc1cc(nc(c....
50	6T7P	Ki = 0.97 uM	MU8	C26 H24 Cl N3 O3	c1ccc(cc1)....

50% Homology Family (468)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 3 families.
1	1V2V	Ki = 427 uM	BEN	C7 H8 N2	[H]/N=C(c1....
2	2ZDN	-	49U	C21 H30 N4 O2	[H]/N=C(c1....
3	2ZQ1	-	11U	C21 H31 N5 O2	[H]/N=C(/c....
4	1TNH	Ki = 0.43 mM	FBA	C7 H9 F N	c1cc(ccc1C....
5	2BYA	-	BAM	C7 H9 N2	c1ccc(cc1)....
6	6SV0	-	BEN	C7 H8 N2	[H]/N=C(c1....
7	1Y5A	Ki = 1.33 uM	TL2	C20 H22 N4 O4	[H]/N=C(c1....
8	5MNG	-	BAM	C7 H9 N2	c1ccc(cc1)....
9	6SW0	-	BEN	C7 H8 N2	[H]/N=C(c1....
10	2AYW	-	ONO	C28 H31 N5 O6	CC(C)(C)[C....
11	6SV9	-	BEN	C7 H8 N2	[H]/N=C(c1....
12	6SVR	-	BEN	C7 H8 N2	[H]/N=C(c1....
13	1Y3Y	Ki = 2300 nM	UIR	C27 H30 N4 O3	c1cc(ccc1[....
14	3PTB	-	BEN	C7 H8 N2	[H]/N=C(c1....
15	5FXL	-	BEN	C7 H8 N2	[H]/N=C(c1....
16	1O2I	Ki = 0.052 uM	655	C19 H20 N4 O2	c1cc(c(c(c....
17	1GI6	Ki = 1.7 uM	124	C15 H14 N3 O	c1ccc(c(c1....
18	5MON	Kd = 3.3 mM	2AP	C5 H7 N2	c1cc[nH+]c....
19	1O3D	Ki = 0.074 uM	780	C20 H16 N4 O	c1ccc(cc1)....
20	5F6M	-	BEN	C7 H8 N2	[H]/N=C(c1....
21	1Y59	Ki = 1.19 uM	TL1	C20 H22 N4 O4	c1cc(cc(c1....
22	1O39	Ki = 0.074 uM	780	C20 H16 N4 O	c1ccc(cc1)....
23	1QL7	Kd = 15 uM	ZEN	C25 H27 Cl N4 O3 S	c1cc(cc2c1....
24	2ZDM	-	46U	C21 H30 N4 O3	[H]/N=C(/c....
25	3NK8	-	JKZ	C9 H8 F3 N O	C1CC2=C(C1....
26	1C2I	-	BAK	C17 H16 N8 O	c1cc2c(cc1....
27	1C2E	-	BAK	C17 H16 N8 O	c1cc2c(cc1....
28	1G3C	Ki = 1.6 uM	109 FE 109	n/a	n/a
29	1YP9	Ki = 7700 nM	UIZ	C31 H32 N4 O3	[H]/N=C(/c....
30	6B6T	-	BEN	C7 H8 N2	[H]/N=C(c1....
31	1V2L	Ki = 51 uM	BEN	C7 H8 N2	[H]/N=C(c1....
32	1Y3X	Ki = 7315 nM	UIB	C26 H32 N4 O3	CC[C@@H]1[....
33	1OYQ	Ki = 110 nM	T87	C29 H31 N7 O3	[H]/N=C(/c....
34	6SY3	Ki = 497 uM	LXW	C26 H28 N4 O2	c1ccc(cc1)....
35	1XUG	Ki = 0.09 uM	BAB	C17 H19 N8	c1cc2c(cc1....
36	3AAU	Ki = 9 uM	GZC CU	n/a	n/a
37	1C5S	Ki = 1 uM	ESX	C9 H9 N2 S	c1ccc2c(c1....
38	1V2N	Ki = 1.25 uM	BBA	C23 H28 N4 O	c1cc(ccc1C....
39	1XUH	-	BAO	C17 H14 N8 O	c1cc2c(cc1....
40	2G8T	-	MI2	C16 H15 N3	[H]/N=C(c1....
41	2BY8	-	BAM	C7 H9 N2	c1ccc(cc1)....
42	5MN1	Kd = 3.3 mM	2AP	C5 H7 N2	c1cc[nH+]c....
43	1XUK	Ki = 19 uM	BAB	C17 H19 N8	c1cc2c(cc1....
44	1V2J	Ki = 566 uM	BEN	C7 H8 N2	[H]/N=C(c1....
45	5EG4	Ki = 21 nM	5N7	C42 H56 N10 O6 S	[H]/N=C(c1....
46	6SVJ	-	BEN	C7 H8 N2	[H]/N=C(c1....
47	1K1N	Kd = 153 nM	CCR	C29 H39 N5 O7 S	Cc1cc(c(c(....
48	1V2M	Ki = 51 uM	BEN	C7 H8 N2	[H]/N=C(c1....
49	1C1T	-	BAB	C17 H19 N8	c1cc2c(cc1....
50	1G3E	Ki = 4.2 uM	109	C11 H15 N3 O3	C[C@@H](C(....
51	2FX6	Ki = 200 uM	270	C7 H7 N3	C1=CC2=NC(....
52	2ZQ2	Kd = 276 nM	13U	C23 H35 N5 O2	[H]/N=C(/c....
53	1MTW	-	DX9	C26 H28 N4 O3	[H]/N=C(C)....
54	1QA0	-	270	C7 H7 N3	C1=CC2=NC(....
55	1F0T	Ki = 1000 nM	PR1	C19 H19 N5 O4 S2	c1cc2c(cc(....
56	1O3E	Ki = 0.011 uM	696	C21 H17 N3 O	c1ccc(cc1)....
57	1AZ8	-	IN4	C20 H24 N4 O2	[H]/N=C(c1....
58	1Y3W	Ki = 1680 nM	UIP	C26 H30 N4 O3	CC[C@@H]1[....
59	2BY9	-	BAM	C7 H9 N2	c1ccc(cc1)....
60	1QB6	Ki = 870 nM	623	C20 H18 F2 N5 O2	[H]/N=C(/c....
61	1O3N	-	785	C15 H11 F3 N4 O2	c1cc2c(cc1....
62	3GY3	Kd = 2.36 uM	PNT	C19 H24 N4 O2	c1cc(ccc1C....
63	3NKK	Kd = 20 uM	JLZ	C8 H9 F N2	[H]/N=C(/c....
64	3GY4	Kd = 8 uM	PBZ	C7 H10 N3	c1cc(ccc1C....
65	1TNL	Ki = 13.3 mM	TPA	C9 H12 N	c1ccc(cc1)....
66	1C2K	-	ABI	C8 H9 N4	c1cc2c(cc1....
67	1V2K	Ki = 0.65 uM	ZEN	C25 H27 Cl N4 O3 S	c1cc(cc2c1....
68	1O3J	Ki = 0.17 uM	334	C15 H13 Br N4 O	Cc1cc(c(c(....
69	2BZA	Ki = 1.58 mM	ABN	C7 H9 N	c1ccc(cc1)....
70	2ZDK	-	50U	C22 H32 N4 O2	[H]/N=C(/c....
71	5MNQ	Kd = 3.6 uM	J3I	C21 H32 N6 O2	[H]/N=C(N)....
72	1C5P	Ki = 21 uM	BAM	C7 H9 N2	c1ccc(cc1)....
73	1K1M	Kd = 40 nM	FD4	C26 H29 N5 O4 S	CC(=O)N1CC....
74	6B6R	-	BEN	C7 H8 N2	[H]/N=C(c1....
75	1MTS	-	BX3	C27 H30 N4 O3	CC(=N)N1CC....
76	1UTO	Kd = 5.32 mM	PEA	C8 H12 N	c1ccc(cc1)....
77	3AAS	Ki = 31 uM	GUS	C11 H14 N4 O3	[H]/N=C(N)....
78	1TNK	Ki = 32.5 mM	PRA	C9 H13 N	c1ccc(cc1)....
79	3GY7	Kd = 30 uM	BEN	C7 H8 N2	[H]/N=C(c1....
80	1O30	Ki = 0.17 uM	693	C24 H17 F N4 O5	c1ccc(c(c1....
81	2BY6	-	BAM	C7 H9 N2	c1ccc(cc1)....
82	2AGG	-	SIN ALA ALA PRO LYS	n/a	n/a
83	6T5W	Ki = 47 uM	J5K	C20 H25 N5 O2	c1ccc(cc1)....
84	3GY5	Kd = 1.8 uM	BRN	C14 H15 N7	c1cc(ccc1C....
85	1S0R	-	BEN	C7 H8 N2	[H]/N=C(c1....
86	6B6N	-	BEN	C7 H8 N2	[H]/N=C(c1....
87	1C5Q	Ki = 0.44 uM	ESI	C9 H8 I N2 S	c1cc2c(cc(....
88	3T25	-	BEN	C7 H8 N2	[H]/N=C(c1....
89	1GHZ	Ki = 16 uM	120	C13 H12 N5 O	c1cc2c(cc1....
90	1C5U	-	ESP	C8 H8 N3 S	c1cc2cc(sc....
91	1N6X	-	ABN	C7 H9 N	c1ccc(cc1)....
92	1O2V	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
93	1V2Q	Ki = 73.62 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
94	6SV8	-	BEN	C7 H8 N2	[H]/N=C(c1....
95	1TNG	Ki = 1.17 mM	AMC	C7 H16 N	C1CCC(CC1)....
96	3T26	-	BEN	C7 H8 N2	[H]/N=C(c1....
97	6FID	-	BEN	C7 H8 N2	[H]/N=C(c1....
98	5MNO	Kd = 143 uM	MRZ	C6 H13 N3	[H]/N=C(N)....
99	4YTA	-	BEN	C7 H8 N2	[H]/N=C(c1....
100	1GI4	Ki = 0.065 uM	122	C14 H13 N4 O	c1ccc(c(c1....
101	1BTY	-	BEN	C7 H8 N2	[H]/N=C(c1....
102	1K1P	-	MEL	C22 H31 N5 O4	c1cc(ccc1C....
103	1V2T	Ki = 19.56 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
104	1O3G	Ki = 0.011 uM	696	C21 H17 N3 O	c1ccc(cc1)....
105	2TIO	-	BEN	C7 H8 N2	[H]/N=C(c1....
106	1C2D	Ki = 0.0052 uM	BAK	C17 H16 N8 O	c1cc2c(cc1....
107	1C1R	Ki = 0.0235 uM	BAI	C16 H14 N6	c1ccc2c(c1....
108	1C2H	-	BAK	C17 H16 N8 O	c1cc2c(cc1....
109	1O36	Ki = 1.1 uM	607	C24 H19 N5 O5	c1ccc(c(c1....
110	2BY7	-	BAM	C7 H9 N2	c1ccc(cc1)....
111	3GY8	Kd = 1.8 uM	BRN	C14 H15 N7	c1cc(ccc1C....
112	5T3H	-	BEN	C7 H8 N2	[H]/N=C(c1....
113	3ITI	ic50 = 0.27 uM	BRV	C8 H4 Br3 N O4	c1(c(c(c(c....
114	2ZFS	-	12U	C22 H33 N5 O2	[H]/N=C(/c....
115	3GY6	Kd = 1.8 uM	BRN	C14 H15 N7	c1cc(ccc1C....
116	1O3L	-	678	C17 H13 Br N3 O3	c1cc2c(cc1....
117	1BJU	Ki = 6.2 uM	GP6	C14 H13 Cl N4 O	[H]/N=C(c1....
118	1XUJ	Ki < 1 nM	BOZ	C17 H18 N8 O Zn	c1cc2c(cc1....
119	1TX7	Ki = 25 uM	4CM	C8 H11 N2 O2 P	C[P@](=O)(....
120	6B6O	-	BEN	C7 H8 N2	[H]/N=C(c1....
121	3M35	-	M35	C25 H20 F4 N4 O3 S	CS(=O)(=O)....
122	1MTU	-	BX3	C27 H30 N4 O3	CC(=N)N1CC....
123	1O32	Ki = 1.8 uM	801	C13 H11 N5 O	c1cc(c(nc1....
124	3T27	-	BEN	C7 H8 N2	[H]/N=C(c1....
125	5LH4	-	6W4	C32 H34 N6 O2	c1ccc(cc1)....
126	1O2Q	Ki = 0.021 uM	991	C20 H20 Cl N3 O2	c1cc(c(c(c....
127	1K1J	Kd = 28 nM	FD2	C27 H30 N4 O5 S	[H]/N=C(/c....
128	5MNN	-	MRZ	C6 H13 N3	[H]/N=C(N)....
129	1C1S	-	BAB	C17 H19 N8	c1cc2c(cc1....
130	1QBO	Ki = 18 nM	711	C27 H31 N6 O	Cc1[nH]c2c....
131	1V2R	Ki = 278.96 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
132	1C5R	-	ESI	C9 H8 I N2 S	c1cc2c(cc(....
133	6SVV	-	BEN	C7 H8 N2	[H]/N=C(c1....
134	1K1O	-	IGN	C21 H38 N6 O4	C1CCC(CC1)....
135	2ZFT	-	10U	C20 H29 N5 O2	c1cc(ccc1C....
136	1TIO	-	BAM	C7 H9 N2	c1ccc(cc1)....
137	1V2U	Ki = 427 uM	BEN	C7 H8 N2	[H]/N=C(c1....
138	1MTV	-	BX3	C27 H30 N4 O3	CC(=N)N1CC....
139	1Y5B	Kd = 1.26 uM	TL3	C20 H22 N4 O4	c1cc(ccc1C....
140	1G36	Ki = 67 nM	R11	C25 H25 N7	[H]/N=C(/c....
141	6SVZ	-	BEN	C7 H8 N2	[H]/N=C(c1....
142	1O2L	-	762	C20 H15 Cl N4 O	c1ccc(cc1)....
143	1TX8	Ki = 1800 uM	AM4	C8 H10 N2 O2 S	CS(=O)(=O)....
144	1GI1	Ki = 3.6 uM	BMZ	C14 H13 N4 O	c1ccc(c(c1....
145	1V2W	Ki = 97.79 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
146	6SV6	-	BEN	C7 H8 N2	[H]/N=C(c1....
147	1O3H	Ki = 0.05 uM	907	C16 H14 Br N3 O	Cc1cc(c(c(....
148	4NCY	-	BEN	C7 H8 N2	[H]/N=C(c1....
149	1O35	-	802	C14 H11 F N4 O	c1cc2c(cc1....
150	1PPC	Ki = 0.69 uM	MID	C27 H31 N5 O4 S	[H]/N=C(/c....
151	1TNI	Ki = 0.1 mM	PBN	C10 H15 N	c1ccc(cc1)....
152	6SVU	-	BEN	C7 H8 N2	[H]/N=C(c1....
153	1V2S	Ki = 68 uM	BEN	C7 H8 N2	[H]/N=C(c1....
154	1LQE	Ki = 1507 nM	IMA	C34 H36 N5 O2	C[N+](C)(C....
155	1O2S	Ki = 3.4 uM	CR4	C14 H12 N4 O	c1ccc(c(c1....
156	1O3M	-	785	C15 H11 F3 N4 O2	c1cc2c(cc1....
157	6E5M	-	CYS THR LYS SER ILE PRO PRO GLN CYS	n/a	n/a
158	1O2X	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
159	1O38	Ki = 0.15 uM	653	C22 H22 N5 O	c1ccc(cc1)....
160	1G3B	Ki = 1.8 uM	108	C11 H15 N3 O3	C[C@@H](C(....
161	1BJV	Ki = 13 uM	GP8	C20 H18 N4 O2	c1ccc(cc1)....
162	1C1P	-	BAI	C16 H14 N6	c1ccc2c(c1....
163	1C2J	-	BAK	C17 H16 N8 O	c1cc2c(cc1....
164	1C2F	-	BAH	C17 H18 N8 O2	c1cc2c(cc1....
165	3LJJ	Kd = 300 nM	10U	C20 H29 N5 O2	c1cc(ccc1C....
166	1O3I	Ki = 0.05 uM	907	C16 H14 Br N3 O	Cc1cc(c(c(....
167	1Y3V	Ki = 2300 nM	UIR	C27 H30 N4 O3	c1cc(ccc1[....
168	1UTP	Kd = 36 mM	PBN	C10 H15 N	c1ccc(cc1)....
169	2BLV	-	BEN	C7 H8 N2	[H]/N=C(c1....
170	6SVG	-	BEN	C7 H8 N2	[H]/N=C(c1....
171	1TNJ	Ki = 11 mM	PEA	C8 H12 N	c1ccc(cc1)....
172	3GY2	Kd = 1.8 uM	BRN	C14 H15 N7	c1cc(ccc1C....
173	6T0M	Ki = 39 uM	GOZ	C20 H26 N6 O2	c1ccc(cc1)....
174	6B6S	-	BEN	C7 H8 N2	[H]/N=C(c1....
175	1O2P	-	972	C18 H19 Cl N4 O2	CC(C)COc1c....
176	1K1I	Kd = 264 nM	FD1	C26 H28 N4 O5 S	[H]/N=C(c1....
177	1GJ6	Ki = 0.23 uM	132	C21 H17 Cl N3 O	c1ccc(cc1)....
178	3LJO	Kd = 239 nM	11U	C21 H31 N5 O2	[H]/N=C(/c....
179	1O2Y	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
180	6SVN	-	BEN	C7 H8 N2	[H]/N=C(c1....
181	1O31	Ki = 1.8 uM	801	C13 H11 N5 O	c1cc(c(nc1....
182	2BY5	-	BAM	C7 H9 N2	c1ccc(cc1)....
183	1XUI	-	BAO	C17 H14 N8 O	c1cc2c(cc1....
184	1C5T	Ki = 80 uM	ESP	C8 H8 N3 S	c1cc2cc(sc....
185	1EB2	Ki = 16 nM	BPO	C28 H28 N4 O3	[H]/N=C(c1....
186	6SVB	-	BEN	C7 H8 N2	[H]/N=C(c1....
187	1O2K	Ki = 0.12 uM	656	C18 H20 N4 O2	CC(C)COc1c....
188	5LGO	-	6VZ	C27 H36 N6 O4	CNC(=O)[C@....
189	1GI0	-	BMZ	C14 H13 N4 O	c1ccc(c(c1....
190	1V2P	Ki = 18.45 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
191	1TPS	ic50 = 10 nM	OSL DLE THR ARG GLU LEU YNM VAL	n/a	n/a
192	1N6Y	-	ABN	C7 H9 N	c1ccc(cc1)....
193	1O34	Ki = 1.8 uM	801	C13 H11 N5 O	c1cc(c(nc1....
194	6SUX	-	BEN	C7 H8 N2	[H]/N=C(c1....
195	2ZDL	-	45U	C20 H28 N4 O3	[H]/N=C(/c....
196	1PPH	Ki = 1.2 uM	0ZG	C22 H28 N4 O3 S	[H]/N=C(/c....
197	2G5N	-	23M	C16 H15 N3	[H]/N=C(c1....
198	1G3D	Ki = 2.8 uM	108	C11 H15 N3 O3	C[C@@H](C(....
199	5MOO	Kd = 48.5 mM	WOT	C6 H8 N	c1ccc(cc1)....
200	1O2U	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
201	1O2R	-	CR9	C21 H23 F N4 O2	C[C@H]1CCC....
202	3QK1	-	BEN	C7 H8 N2	[H]/N=C(c1....
203	6SVX	-	BEN	C7 H8 N2	[H]/N=C(c1....
204	5MNH	Kd = 20.7 uM	BAM	C7 H9 N2	c1ccc(cc1)....
205	6B6P	-	BEN	C7 H8 N2	[H]/N=C(c1....
206	3T29	-	BEN	C7 H8 N2	[H]/N=C(c1....
207	6EAT	-	CYS THR LYS SER ILE PRO PRO GLN CYS	n/a	n/a
208	1O2H	Ki = 0.068 uM	CR3	C20 H21 N3 O2	c1cc(c(c(c....
209	1QB9	Ki = 36 nM	806	C31 H31 N5 O	[H]/N=C(/C....
210	2BLW	-	BEN	C7 H8 N2	[H]/N=C(c1....
211	1O3B	Ki = 0.074 uM	780	C20 H16 N4 O	c1ccc(cc1)....
212	1O2Z	Ki = 0.78 uM	312	C25 H20 N4 O6	COc1ccccc1....
213	1K1L	Kd = 125 nM	FD3	C24 H27 N5 O3 S	[H]/N=C(/c....
214	1O2O	Ki = 0.44 uM	950	C18 H19 F N4 O2	CC(C)COc1c....
215	1C1Q	-	BAI	C16 H14 N6	c1ccc2c(c1....
216	1F0U	Ki = 69 nM	RPR	C27 H30 N4 O3	C[C@H]([C@....
217	1C2G	-	BAH	C17 H18 N8 O2	c1cc2c(cc1....
218	1O37	Ki = 0.15 uM	653	C22 H22 N5 O	c1ccc(cc1)....
219	1O3F	Ki = 0.011 uM	696	C21 H17 N3 O	c1ccc(cc1)....
220	1JIR	-	AML	C5 H13 N	CCCCCN
221	1O2N	Ki = 0.81 uM	762	C20 H15 Cl N4 O	c1ccc(cc1)....
222	1O3O	-	785	C15 H11 F3 N4 O2	c1cc2c(cc1....
223	1CE5	Ki = 18.4 uM	BEN	C7 H8 N2	[H]/N=C(c1....
224	5MNB	Kd = 3.3 mM	2AP	C5 H7 N2	c1cc[nH+]c....
225	6DZF	-	BEN	C7 H8 N2	[H]/N=C(c1....
226	5LH8	-	6WH	C31 H38 N6 O3	COc1cc(ccc....
227	2ZHD	-	12U	C22 H33 N5 O2	[H]/N=C(/c....
228	1O2J	Ki = 0.12 uM	656	C18 H20 N4 O2	CC(C)COc1c....
229	1AQ7	ic50 = 0.9 uM	34H DIL XPR AG2	n/a	n/a
230	1O3K	Ki = 0.17 uM	334	C15 H13 Br N4 O	Cc1cc(c(c(....
231	2G5V	-	22M	C16 H15 N3	[H]/N=C(c1....
232	1Y5U	Kd = 0.22 uM	TL4	C20 H22 N4 O4	c1cc(cc(c1....
233	6SVI	-	BEN	C7 H8 N2	[H]/N=C(c1....
234	1J8A	-	BEN	C7 H8 N2	[H]/N=C(c1....
235	6B6Q	-	BEN	C7 H8 N2	[H]/N=C(c1....
236	1QB1	Ki = 170 nM	974	C28 H27 F2 N6 O5	Cn1ccnc1c2....
237	1O2W	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
238	1XUF	Ki = 0.09 uM	BAZ	C17 H16 N8 Zn	[H]/N=C(c1....
239	1QBN	Ki = 1400 nM	688	C22 H17 N5 O5	c1cc(cc(c1....
240	1O33	Ki = 1.8 uM	801	C13 H11 N5 O	c1cc(c(nc1....
241	1V2O	Ki = 18.45 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
242	1C1N	-	BAM	C7 H9 N2	c1ccc(cc1)....
243	1UTN	Kd = 0.321 mM	ABN	C7 H9 N	c1ccc(cc1)....
244	6SVD	-	BEN	C7 H8 N2	[H]/N=C(c1....
245	6T0P	Ki = 62 uM	M6Q	C20 H25 N5 O2	c1ccc(cc1)....
246	6SVW	-	BEN	C7 H8 N2	[H]/N=C(c1....
247	4NA8	Ki = 1.5 nM	1T6	C31 H28 N4 O3	[H]/N=C(/c....
248	5WB6	Ki = 0.02 nM	9ZM	C31 H26 Cl F N10 O4	COC(=O)Nc1....
249	5Q0H	Ki = 12 nM	9F1	C27 H26 Cl F2 N5 O4	Cc1cc(c(c(....
250	5TKT	Ki = 3.2 nM	7DS	C28 H26 Cl N9 O4	COC(=O)Nc1....
251	4CRG	-	J4X	C22 H18 N6 O	[H]/N=C(c1....
252	5EXL	Ki = 3.7 nM	5SS	C28 H31 N5 O2	c1ccc(cc1)....
253	6TS5	ic50 = 0.003 uM	NW2	C27 H29 N O5	CC(C)c1cc(....
254	6VLU	Ki = 149.1 nM	R2Y	C27 H37 F2 N5 O2	CC(C)C[C@H....
255	5E2O	Ki = 2 nM	5JM	C26 H21 Cl N6 O4	c1ccc(cc1)....
256	4CRB	Ki = 0.027 uM	7P0	C28 H24 Cl N7 O4	c1ccc(cc1)....
257	6TS6	ic50 = 0.004 uM	NW5	C27 H26 N2 O4	CC(C)(C#N)....
258	5TKS	Ki = 68 nM	7DL	C29 H30 Cl2 N8 O3	COC(=O)Nc1....
259	5QTY	Ki = 2.5 nM	QLJ	C32 H33 Cl N8 O5	CCOC(=O)[C....
260	5Q0E	Ki = 0.69 nM	9FD	C29 H30 Cl N9 O4	C[C@H]1CCC....
261	4CRE	-	MVN	C10 H8 Cl N O	CC1=CC(=O)....
262	4CRA	Ki = 0.06 uM	XJ8	C29 H25 N5 O4	c1ccc(cc1)....
263	1ZHR	-	BEN	C7 H8 N2	[H]/N=C(c1....
264	5E2P	Ki = 1.6 nM	7P0	C28 H24 Cl N7 O4	c1ccc(cc1)....
265	3BG8	-	BEN	C7 H8 N2	[H]/N=C(c1....
266	4X6P	Ki = 5 nM	3YU	C28 H23 Cl N10 O	c1ccc(cc1)....
267	5Q0D	Ki = 1 nM	9EY	C27 H26 Cl N9 O4	COC(=O)Nc1....
268	4X6O	Ki = 1.9 nM	3Y4	C29 H26 Cl2 N8 O3	COC(=O)Nc1....
269	5EXN	Ki = 23 nM	5SU	C31 H26 Cl N7 O3	COC(=O)Nc1....
270	4CR9	Ki = 80 uM	OTW	C10 H11 N3	Cc1cc(nc2c....
271	6TS4	ic50 = 2.8 uM	J7B	C22 H20 N2 O3	c1ccc(c(c1....
272	6USY	Ki = 0.0004 uM	QGS	C28 H28 N2 O4	CC(C)c1cc(....
273	4CRC	Ki = 0.0019 uM	OTM	C26 H21 Cl N10 O2	c1ccc(cc1)....
274	5QCL	Ki = 11 nM	BUY	C27 H21 Cl N6 O4	c1ccc2c(c1....
275	1ZHM	-	BEN	C7 H8 N2	[H]/N=C(c1....
276	5EXM	Ki = 6.3 nM	5ST	C29 H34 N4 O3	COC(=O)Nc1....
277	4TY7	Ki = 0.3 nM	39F	C26 H30 Cl N7 O	c1ccc(cc1)....
278	5QTT	Ki = 3.4 nM	QEY	C30 H29 Cl F N7 O4	C[C@@H]1CC....
279	6W50	Ki = 0.3 nM	SWP	C31 H29 Cl F2 N4 O4	C[C@@H]1CC....
280	5QQP	Ki = 5.3 nM	NR7	C29 H30 Cl N5 O4	COC(=O)Nc1....
281	6C0S	Ki = 89 nM	EEJ	C31 H31 Cl2 N9 O4	CC(=O)N1CC....
282	4CRF	Ki = 0.0005 uM	R9B	C29 H23 Cl N4 O5	c1ccc(cc1)....
283	5QCN	Ki = 6 nM	BVM	C36 H34 Cl N7 O7	CCOC(=O)[C....
284	6VLV	Ki = 5.33 nM	R3A	C19 H25 Cl N6 O4 S	[H]/N=C(/N....
285	5QTV	Ki = 1.1 nM	QLS	C28 H27 Cl F3 N9 O3	COC(=O)Nc1....
286	4X6M	Ki = 5.8 nM	3Y3	C27 H26 Cl2 N8 O	c1ccc(cc1)....
287	5QTW	Ki = 0.46 nM	QLM	C29 H30 Cl N9 O5	COC(=O)[C@....
288	4CR5	Ki = 70 uM	0TU	C9 H6 Cl N O	c1cc2c(cc1....
289	4CRD	Ki = 0.08 uM	OTJ	C22 H22 Cl2 N8 O3	COC(=O)Nc1....
290	5QCM	Ki = 110 nM	BVJ	C28 H23 Cl F N7 O4	COC(=O)Nc1....
291	5NB6	ic50 = 0.5 uM	8S2	C22 H21 F3 N6 O4	c1ccc2c(c1....
292	6FTY	-	E7H	C20 H24 N4 O2	c1cc2c(cc(....
293	6QMR	ic50 = 0.012 uM	J6T	C23 H23 N O4	c1ccc(c(c1....
294	5NAW	ic50 = 0.05 uM	8RZ	C23 H20 F3 N5 O4	c1ccc2c(c1....
295	5MT0	Kd ~ 500 uM	QJS	C19 H15 F N2 O3	c1ccc(cc1)....
296	6FUG	Kd = 50 uM	E85	C18 H17 N7 O	c1cc(cc(c1....
297	5NAR	ic50 = 0.5 uM	8RW	C22 H20 F3 N5 O4	c1ccc2c(c1....
298	5FBE	ic50 = 14 uM	5W5	C22 H22 F3 N3 O5	COC(=O)c1c....
299	6FUH	Kd = 170 uM	E88	C20 H23 N5 O2	CC(C)[C@@H....
300	5FBI	Kd = 1600 uM	5WD	C17 H14 N2 O4	c1cc(cc(c1....
301	6QMT	ic50 = 0.12 uM	J7B	C22 H20 N2 O3	c1ccc(c(c1....
302	6FUT	Kd = 20 uM	E82	C24 H24 N2 O	c1ccc2c(c1....
303	6FUJ	ic50 = 120 uM	E8B	C18 H22 N2 O	CC(C)CC(=O....
304	5FCK	Kd = 0.006 uM	5WC	C23 H22 Cl F N6 O3	C[C@H](c1c....
305	5NB7	ic50 = 0.006 uM	8NQ	C21 H19 Br N6 O3	c1ccc2c(c1....
306	5MT4	Kd ~ 500 uM	M7O	C15 H14 N2 O3	c1ccc(cc1)....
307	5NBA	ic50 = 0.05 uM	8S5	C22 H19 F4 N5 O4	c1ccc2c(c1....
308	6FUI	Kd = 35 uM	E7W	C22 H25 N5 O2	c1ccc2c(c1....
309	6FTZ	Kd = 1000 uM	E7E	C17 H16 N4 O2	c1cc(cc(c1....
310	6A8N	Ki = 6.8 nM	CYS PRO ALA TYR SER ARG TYR ILE GLY CYS	n/a	n/a
311	1ELC	-	0Z3	C26 H34 F3 N4 O3	CC(C)c1ccc....
312	1ELD	Ki = 0.2 uM	0Z0	C21 H19 F6 N3 O3	NULL
313	7EST	-	0Z2	C18 H21 F6 N3 O3	CC(C)C[C@@....
314	2BD4	-	LYS TYR PRO PHE VAL GLU PRO ILE	n/a	n/a
315	1ELB	Ki = 70 nM	0Z4	C23 H36 F3 N4 O3	CC(C)C[C@@....
316	6TH7	ic50 = 1.18 nM	O4Q 5XU ABA ILE ABA VAL N9K PHA AA4	n/a	n/a
317	1ELE	Ki = 0.14 uM	0QN	C17 H19 F6 N3 O3	NULL
318	4GVU	ic50 = 30 nM	6NA GLN THR DBU GLJ PHE YNM VAL	n/a	n/a
319	1NES	-	ACE ALA PRO ALA	n/a	n/a
320	2BDB	-	ALA ALA	n/a	n/a
321	1BMA	Ki = 26 uM	0QH	C27 H36 F3 N4 O3	NULL
322	2EST	-	2Z5	C18 H23 F6 N4 O3	NULL
323	1ELA	Ki = 0.44 uM	0Z1	C22 H32 F3 N4 O3	CC(C)c1ccc....
324	1QR3	ic50 = 0.26 uM	ALQ CIR THR DBU GLJ PHE TYJ VAL	n/a	n/a
325	1BIT	-	BEN	C7 H8 N2	[H]/N=C(c1....
326	1HJ8	-	BAM	C7 H9 N2	c1ccc(cc1)....
327	1UTL	Ka = 293 M^-1	PRA	C9 H13 N	c1ccc(cc1)....
328	2TBS	-	BEN	C7 H8 N2	[H]/N=C(c1....
329	2ZPQ	-	BEN	C7 H8 N2	[H]/N=C(c1....
330	1UTJ	Kd = 0.144 mM	ABN	C7 H9 N	c1ccc(cc1)....
331	1UTM	Ka = 243 M^-1	PEA	C8 H12 N	c1ccc(cc1)....
332	1MBQ	-	BEN	C7 H8 N2	[H]/N=C(c1....
333	2ZPS	-	BEN	C7 H8 N2	[H]/N=C(c1....
334	2ZPR	-	BEN	C7 H8 N2	[H]/N=C(c1....
335	1L2E	-	BEN	C7 H8 N2	[H]/N=C(c1....
336	3VFE	-	0HL	C26 H26 N4 O4 S3	[H]/N=C(c1....
337	6QH9	-	J3B	C13 H16 N4 O2	[H]/N=C(/c....
338	6QFH	ic50 = 1.38 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
339	6QHB	-	J2W	C15 H15 N3 O3	[H]/N=C(/c....
340	6SKC	-	BEN	C7 H8 N2	[H]/N=C(c1....
341	1LO6	-	BEN	C7 H8 N2	[H]/N=C(c1....
342	6QFF	ic50 = 2.04 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
343	6QHC	-	135	C14 H13 N3 O2	[H]/N=C(c1....
344	4D8N	ic50 = 1.8 uM	0HM	C24 H24 N5 O2	c1ccc(cc1)....
345	6QFG	ic50 = 3.01 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
346	6QHA	-	J2Q	C16 H17 N3 O3	[H]/N=C(/c....
347	3P8G	-	BEN	C7 H8 N2	[H]/N=C(c1....
348	1EAX	-	BEN	C7 H8 N2	[H]/N=C(c1....
349	2GV6	Ki = 0.046 uM	730	C28 H35 N7 O3 S	[H]/N=C(c1....
350	4R0I	Ki = 0.3 uM	3KM	C27 H33 N5 O4 S	[H]/N=C(c1....
351	4O97	Ki = 3 nM	NTX	C29 H34 N6 O3	[H]/N=C(N)....
352	2GV7	Ki = 0.014 uM	672	C36 H54 N8 O4 S	[H]/N=C(c1....
353	4O9V	Ki = 10 nM	NT4	C27 H30 N6 O3	[H]/N=C(N)....
354	1IAU	Ki = 80 nM	ACE ILE GLU PRO ASJ	n/a	n/a
355	1ANE	-	BEN	C7 H8 N2	[H]/N=C(c1....
356	1J16	Ki = 143 uM	BEN	C7 H8 N2	[H]/N=C(c1....
357	1J14	Ki = 32.2 uM	BEN	C7 H8 N2	[H]/N=C(c1....
358	1BRA	Ki = 15000 uM	BEN	C7 H8 N2	[H]/N=C(c1....
359	1J15	Ki = 143 uM	BEN	C7 H8 N2	[H]/N=C(c1....
360	1TRM	-	BEN	C7 H8 N2	[H]/N=C(c1....
361	1J17	Ki = 6.05 uM	ZEN	C25 H27 Cl N4 O3 S	c1cc(cc2c1....
362	1ANC	-	BEN	C7 H8 N2	[H]/N=C(c1....
363	1QL9	Ki = 4.45 uM	ZEN	C25 H27 Cl N4 O3 S	c1cc(cc2c1....
364	1DPO	-	BEN	C7 H8 N2	[H]/N=C(c1....
365	1AND	-	BEN	C7 H8 N2	[H]/N=C(c1....
366	1W0Z	Ki = 21 nM	SI1	C18 H29 N5 O5 S	[H]/N=C(c1....
367	4ZHL	Kd = 0.0147 uM	CYS PRO ALA TYR SER ARG TYR ILE GLY CYS	n/a	n/a
368	2VIV	ic50 = 520 nM	VG2	C22 H28 Cl N3 O2	Cc1cc(cc(c....
369	1SC8	Ki = 0.036 uM	2IN	C20 H25 N5 O5 S	c1ccc(cc1)....
370	1OWE	Ki = 0.631 uM	675	C18 H15 N3 O	[H]/N=C(/c....
371	4X1Q	-	CYS PRO ALA TYR SER ARG TYR LEU ASP CYS	n/a	n/a
372	2VIP	ic50 = 5.2 uM	L1R	C18 H20 Cl2 N2 O3	CC(C)Oc1cc....
373	5ZAF	Ki = 166 nM	28I	C16 H21 N7 O2	[H]/N=C(N)....
374	1SQT	Ki = 0.63 uM	UI3	C16 H16 N4 O3 S	[H]/N=C(/c....
375	1W13	Ki = 2 nM	SM1	C21 H28 N6 O5 S	[H]/N=C(/N....
376	1OWH	Ki = 40 nM	239	C19 H18 N4 O	[H]/N=C(/c....
377	1EJN	Ki = 2.4 uM	AGB	C19 H27 N5 O	[H]/N=C(/N....
378	4ZHM	Kd = 0.00081 uM	MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS	n/a	n/a
379	2VIN	ic50 > 1 mM	505	C11 H17 N O	Cc1cccc(c1....
380	5ZA8	Ki = 508 nM	27I	C16 H23 N9 O	[H]/N=C(/N....
381	5ZA7	Ki = 1356 nM	HMX	C12 H18 Cl N7 O	C1CCCN(CC1....
382	4X0W	-	MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS	n/a	n/a
383	1U6Q	-	745	C20 H18 N2	[H]/N=C(/c....
384	5ZA9	Ki = 183 nM	50I	C20 H23 N7 O2	[H]/N=C(/N....
385	2VIQ	ic50 = 1.3 uM	D55	C21 H28 N2 O4	CCOc1ccc(c....
386	4X1P	-	CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ	n/a	n/a
387	6NMB	Ki = 2.01 mM	AMH	C8 H15 N O2	C1CC(CCC1C....
388	5ZAG	Ki = 108 nM	94I	C16 H21 N9 O	[H]/N=C(N)....
389	5ZC5	Ki = 88 nM	09I	C20 H22 F N7 O2	[H]/N=C(/N....
390	1VJ9	Ki = 0.028 uM	5IN	C28 H33 N5 O6 S	c1ccc(cc1)....
391	1F5K	Ki = 180 uM	BAM	C7 H9 N2	c1ccc(cc1)....
392	5ZAE	Ki = 156 nM	EAU	C16 H21 N7 O2	[H]/N=C(/N....
393	1OWD	Ki = 6.3 nM	497	C23 H24 N4 O	CC[C@H]1CN....
394	2VNT	Ki = 9.9 nM	QGG	C15 H16 Cl N5 O4 S	c1cc2c(cc1....
395	2VIO	ic50 = 40 uM	L1O	C9 H9 Cl2 N O3	c1c(cc(c(c....
396	1F5L	Ki = 5.3 uM	AMR	C6 H8 Cl N7 O	c1(c(nc(c(....
397	5ZAJ	Ki = 42 nM	32I	C18 H25 N9 O3	[H]/N=C(/N....
398	2R2W	Ki = 34 uM	4PG	C15 H15 N3 O	[H]/N=C(/N....
399	2VIW	ic50 = 72 nM	D56	C24 H32 Cl N3 O3	CCOc1c(cc(....
400	1W11	Ki = 6 nM	SK1	C21 H27 N5 O5 S	[H]/N=C(c1....
401	1SQA	Ki = 0.00062 uM	UI1	C23 H21 N7 O	c1cnc(nc1)....
402	1VJA	Ki = 0.02 uM	7IN	C21 H27 N5 O6 S	c1ccc(cc1)....
403	1SQO	Ki = 0.035 uM	UI2	C15 H13 N5	c1cc2ccc(c....
404	1GDN	-	GLY ALA LYS	n/a	n/a
405	1FY5	-	GLY ALA LYS	n/a	n/a
406	1FY4	-	GLY ALA ARG	n/a	n/a
407	1PQ8	-	GLY GLY ARG	n/a	n/a
408	1FN8	-	GLY ALA ARG	n/a	n/a
409	1PQ7	-	ARG	C6 H15 N4 O2	C(C[C@@H](....
410	1PQ5	-	ARG	C6 H15 N4 O2	C(C[C@@H](....
411	1H4W	Ki = 22 uM	BEN	C7 H8 N2	[H]/N=C(c1....
412	5TP0	Ki = 3.66 uM	BRN	C14 H15 N7	c1cc(ccc1C....
413	1T32	Ki = 38 nM	OHH	C40 H35 N2 O6 P	CN(C1CCN(C....
414	4K60	ic50 = 570 uM	1P8	C8 H6 Br N O	c1cc2c(cc1....
415	1T31	Ki = 2.3 nM	OHH	C40 H35 N2 O6 P	CN(C1CCN(C....
416	4K5Z	-	1P7	C8 H6 Cl N O	c1cc2c(cc1....
417	3N7O	Ki = 72 nM	N7O	C19 H15 Cl F2 N O3 P S	C[P@@](=O)....
418	3S0N	ic50 = 180 nM	0BB	C21 H20 N2 O3 S	Cc1cccc2c1....
419	5YJM	Kd = 0.000000064 M	8W3	C30 H32 Cl N5 O6	CC[C@H](c1....
420	4K2Y	ic50 = 470 uM	ES2	C8 H6 Cl N O	c1cc2c(cc1....
421	5YJP	ic50 = 0.24 uM	8W6	C26 H31 Cl N4 O6	CC[C@H](c1....
422	4K69	ic50 = 0.04 uM	1P9	C22 H22 Br N3 O4	CCC[C@@H](....
423	1OSS	Ki = 16.4 uM	BEN	C7 H8 N2	[H]/N=C(c1....
424	3BEU	-	BEN	C7 H8 N2	[H]/N=C(c1....
425	5XWL	-	ACE THR ARG GLU	n/a	n/a
426	5XWJ	-	ACE THR ARG GLU	n/a	n/a
427	1V6D	-	PRO ASP AIB LEU AIB LEU ALA TBF NME	n/a	n/a
428	1YF4	Ki = 5 nM	CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2	n/a	n/a
429	1S6H	-	4BZ	C8 H10 N2 O	[H]/N=C(c1....
430	1S83	-	4HA	C4 H12 N O	C(CCO)C[NH....
431	1S5S	-	PG3	C4 H12 N3 O	C(CNC(=[NH....
432	5A09	ic50 = 3.5 nM	JJD	C23 H18 F3 N3 O4	CC1=C([C@H....
433	5A8X	ic50 = 6.5 nM	IUY	C24 H20 F3 N4 O2	CCOC(=O)C1....
434	5ABW	ic50 = 17 nM	WQQ	C26 H24 Cl N3 O5 S	Cc1c(c(on1....
435	5A8Y	ic50 = 0.17 nM	VBM	C23 H16 F3 N7 O2	CC1=C([C@H....
436	5A0B	ic50 = 5 nM	JJX	C29 H29 F3 N6 O2	CC1=C([C@H....
437	5A8Z	ic50 = 28 nM	IUL	C21 H16 F3 N5 O2	CN1CC2=C([....
438	3Q77	ic50 = 6 nM	2HY	C22 H18 F3 N3 O4	CC1=C([C@H....
439	5A0C	ic50 = 0.54 nM	JJV	C21 H15 F3 N4 O3 S	CC1=C([C@H....
440	5A0A	Ki = 15 nM	JJS	C20 H15 F3 N4 O2	CC1=C([C@H....
441	2AIQ	-	BEN	C7 H8 N2	[H]/N=C(c1....
442	2OQ5	-	BEN	C7 H8 N2	[H]/N=C(c1....
443	5F03	-	5TA	C24 H20 Cl N3 O3	c1cc(cc(c1....
444	2ZA5	Ki = 3.7 nM	2FF	C26 H24 N2 O3	c1ccc(cc1)....
445	2FPZ	Ki = 110 uM	270	C7 H7 N3	C1=CC2=NC(....
446	2BM2	Ki = 15 nM	PM2	C26 H29 N3 O	c1ccc(cc1)....
447	3V7T	Ki = 62 nM	0GX	C23 H28 Br F N2 O2 S	CCCOc1c(c(....
448	2ZEB	-	11M	C23 H24 N2 O2 S2	CSc1c2cccc....
449	4A6L	Ki = 10 nM	P43	C25 H23 F N2 O2	c1ccc(c(c1....
450	2ZEC	-	11N	C22 H24 N2 O2	c1ccc(cc1)....
451	4NFE	-	BEN	C7 H8 N2	[H]/N=C(c1....
452	2ANW	-	BAM	C7 H9 N2	c1ccc(cc1)....
453	2ANY	-	BAM	C7 H9 N2	c1ccc(cc1)....
454	5TJX	-	GBT	C29 H33 N7 O3	Cc1c2c(cc(....
455	6O1S	-	7SD	C23 H25 N7 O	Cc1cc(nc(c....
456	6T7P	Ki = 0.97 uM	MU8	C26 H24 Cl N3 O3	c1ccc(cc1)....
457	6QFE	ic50 = 0.08 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
458	6B74	-	BEN	C7 H8 N2	[H]/N=C(c1....
459	1A0J	-	BEN	C7 H8 N2	[H]/N=C(c1....
460	2ZGJ	-	SER SER GLY LYS VAL PRO LEU SER	n/a	n/a
461	2ZGH	-	SER SER GLY LYS VAL PRO LEU	n/a	n/a
462	2BDG	-	PBZ	C7 H10 N3	c1cc(ccc1C....
463	5Y9L	ic50 = 1.9 uM	8R3	C24 H28 Cl N5 O5	CN(C)/N=C1....
464	5YJK	ic50 = 0.82 uM	8VX	C24 H30 Cl N5 O5 S	CN(C)/N=C1....
465	5FAH	ic50 = 0.7 uM	5VT	C26 H29 N3 O3	COc1ccc(cc....
466	3TJV	-	PRO THR SER TYR ALA GLY ASP ASP SER GLY	n/a	n/a
467	6AHS	ic50 = 1.5 uM	9YO	C19 H18 Cl N3 O2 S	Cc1ccc2c(c....
468	5ZFI	ic50 = 1.2 uM	9C9	C26 H29 Cl2 N7 O2	Cn1cc(cn1)....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: 9ZM; Similar ligands found: 11

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	9ZM	1	1
2	7DS	0.711268	0.958333
3	9EY	0.711268	0.918919
4	7DK	0.701389	0.932432
5	9FD	0.684932	0.884615
6	9FA	0.680272	0.918919
7	QLD	0.56962	0.8375
8	QLM	0.484663	0.857143
9	7DL	0.475309	0.891892
10	QLS	0.469512	0.893333
11	QLJ	0.445087	0.825

Similar Ligands (3D)

Ligand no: 1; Ligand: 9ZM; Similar ligands found: 0

No:	Ligand	Similarity coefficient

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

Pocket No.: 1; Query (leader) PDB : 5WB6; Ligand: 9ZM; Similar sites found with APoc: 1

This union binding pocket(no: 1) in the query (biounit: 5wb6.bio1) has 34 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	1NFU	RRP	49.5902

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