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Showing PDB: 5N9L

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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
5N9L	1.79 Å	EC: 2.7.11.1	CRYSTAL STRUCTURE OF HUMAN PROTEIN KINASE CK2 CATALYTIC SUBU COMPLEX WITH THE ATP-COMPETITIVE DIBENZOFURAN INHIBITOR TF	HOMO SAPIENS	PROTEIN KINASE CK2 CASEIN KINASE 2 PROTEIN PHOSPHORYLATIOCOMPETITIVE INHITITORS DIBENZOFURAN DERIVATIVES TRANSFERATIGHT-BINDING INHIBITORS
Ref.:	A PI-HALOGEN BOND OF DIBENZOFURANONES WITH THE GATE PHE113 IN HUMAN PROTEIN KINASE CK2 LEADS TO POTENT BINDING INHIBITORS. PHARMACEUTICALS V. 11 2018

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
GOL	A:406; A:407; A:405; A:404;	Invalid; Invalid; Invalid; Invalid;	none; none; none; none;	submit data		92.094	C3 H8 O3	C(C(C...
ACT	A:402; A:403;	Invalid; Invalid;	none; none;	submit data		59.044	C2 H3 O2	CC(=O...
8QH	A:401;	Valid;	none;	Ki = 15 nM		388.244	C20 H15 Cl2 N O3	Cc1cc...

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90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
3PE2	1.9 Å	EC: 2.7.11.1	CRYSTAL STRUCTURE OF HUMAN PROTEIN KINASE CK2 IN COMPLEX WIT INHIBITOR CX-5011	HOMO SAPIENS	KINASE CK2-INHIBITOR COMPLEX TRANSFERASE TRANSFERASE-TRANINHIBITOR COMPLEX
Ref.:	UNPRECEDENTED SELECTIVITY AND STRUCTURAL DETERMINAN NEW CLASS OF PROTEIN KINASE CK2 INHIBITORS IN CLINI TRIALS FOR THE TREATMENT OF CANCER. BIOCHEMISTRY V. 50 8478 2011

Members (93)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 117 families.
1	4FBX	-	0TJ GLY ASP ASP ASP ASP ASP	n/a	n/a
2	5OUU	-	AWN	C22 H20 Cl N3	c1ccc(cc1)....
3	4RLL	-	E91	C21 H14 N2 O2	c1ccc2c(c1....
4	5CU4	Kd = 0.32 uM	54S	C26 H26 Cl N3 O4	c1ccc(cc1)....
5	5ORJ	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
6	3MB6	ic50 = 100 nM	01I	C16 H8 O6	c1cc2c(cc(....
7	5M4F	-	7FC	C16 H8 Cl2 O5	c1cc(ccc1C....
8	6EHU	-	B5E	C25 H24 F3 N3	CCc1ccccc1....
9	5CVH	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
10	3BQC	ic50 ~ 2 uM	EMO	C15 H10 O5	Cc1cc2c(c(....
11	5N9K	Ki = 0.4 nM	8QK	C20 H13 Cl2 N O4	COc1ccc(cc....
12	5OTQ	-	AUH	C25 H27 N3 O	CCc1ccccc1....
13	5CU2	-	54G	C8 H8 O3	Cc1ccc(c(c....
14	5MO5	-	4IH	C17 H21 Cl N2 O2 S	CS(=O)(=O)....
15	5M4I	-	7FC	C16 H8 Cl2 O5	c1cc(ccc1C....
16	5MP8	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
17	5MOV	-	HC4	C9 H8 O3	c1cc(ccc1C....
18	5MOH	-	YTX	C9 H10 O4	COc1cc(ccc....
19	5CSH	Kd = 270 uM	54E	C13 H12 Cl N	c1ccc(cc1)....
20	5OTL	-	AQT	C25 H26 Cl N3 O	CCc1ccccc1....
21	5ORK	Kd = 234 uM	A4T	C13 H11 Cl F N	c1ccc(c(c1....
22	3OWL	ic50 = 0.67 uM	19E	C16 H11 Cl N2 O	Cc1cnc(c2c....
23	5OYF	-	B4Q	C25 H27 N3	CCc1ccccc1....
24	5H8G	ic50 < 0.003 uM	5Y4	C23 H29 N9 O	CC(=O)Nc1c....
25	5OS7	-	A8Q	C16 H19 Cl N	CC(C)c1ccc....
26	5OTZ	Kd = 6.5 uM	AUT	C15 H15 Cl2 N	CCc1ccccc1....
27	5OUM	-	AVK	C18 H18 Cl N3	c1ccc(cc1)....
28	5B0X	ic50 = 0.02 uM	HCK	C18 H14 N2 O4 S	COc1ccc(cc....
29	5MO8	Kd = 1.64 uM	C98	C26 H26 Cl N3 O4	c1ccc(cc1)....
30	5OTO	-	AQW	C24 H23 Cl2 N3	CCc1ccccc1....
31	3AT4	Kd = 2.26 nM	CCK	C20 H20 N6 O2	CC(C)Nc1cc....
32	3OWJ	Ki = 0.86 uM	1EL	C17 H14 N2 O2	Cc1c2c(c(c....
33	6EII	-	B5W	C22 H23 Cl N	c1ccc(cc1)....
34	5CU0	-	54R	C18 H21 Cl N2 O	CC(=O)NCCC....
35	5H8E	ic50 < 0.003 uM	5Y3	C21 H25 N9 O	CC(=O)Nc1c....
36	5OWH	-	B0K	C10 H9 Br4 N3	c1nc2c(n1C....
37	3WAR	-	NIO	C6 H5 N O2	c1cc(cnc1)....
38	5MOE	Kd = 500 uM	OQC	C11 H10 Cl N O	c1cc(c(cc1....
39	5OUE	-	AVZ	C18 H19 Cl N3	c1ccc(cc1)....
40	5MOD	Kd = 300 uM	86L	C10 H14 Cl N O	CC(C)Oc1cc....
41	5OWL	-	B0K	C10 H9 Br4 N3	c1nc2c(n1C....
42	5CU3	Kd = 0.32 uM	54S	C26 H26 Cl N3 O4	c1ccc(cc1)....
43	5OTR	-	AU8	C13 H12 Cl2 N	c1ccc(cc1)....
44	4KWP	Ki = 0.04 uM	EXX	C12 H10 Br4 N2 O3	c1nc2c(n1[....
45	5OSL	-	A9K	C13 H12 Cl N O	c1ccc(c(c1....
46	5N9N	Ki = 0.4 nM	KC5	C20 H15 Cl2 N O4	COc1ccc(cc....
47	5CSP	Kd = 58 uM	54G	C8 H8 O3	Cc1ccc(c(c....
48	5CTP	-	54R	C18 H21 Cl N2 O	CC(=O)NCCC....
49	5MOW	-	BR9	C5 H6 Br N3	c1c(cnc(c1....
50	4UB7	Ki = 2.5 nM	3G5	C16 H8 Br2 O5	c1cc(ccc1C....
51	5MMF	-	JMB	C16 H19 Cl N	CCC[NH2+]C....
52	5OTH	-	AQ8	C25 H26 Cl N3 O	CCc1ccccc1....
53	1PJK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
54	3NSZ	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
55	5OTI	-	AOK	C25 H26 Cl N3	CCc1ccccc1....
56	3AXW	-	TID	C9 H7 N3 O2 S	c1cc(ccc1c....
57	5MO6	-	KXZ	C19 H21 Cl N2 O3	c1ccc(cc1)....
58	2PVR	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
59	3C13	-	EMO	C15 H10 O5	Cc1cc2c(c(....
60	5CS6	Kd = 630 uM	K82	C10 H14 Cl N O	CCCOc1ccc(....
61	3PE2	Ki = 0.175 nM	E1B	C20 H12 N4 O2	C#Cc1cccc(....
62	5CT0	-	54P	C16 H18 Cl N O	c1ccc(cc1)....
63	5CU6	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
64	5M4C	-	7EY	C16 H14 N2 O2 S2	Cc1ccc(cc1....
65	5MO7	-	YRA	C16 H17 Cl N2 O	c1ccc(cc1)....
66	5N9L	Ki = 15 nM	8QH	C20 H15 Cl2 N O3	Cc1ccc(cc1....
67	5OT5	-	AWK	C25 H26 Cl N3	CCc1ccccc1....
68	3OWK	ic50 = 1.5 uM	18E	C16 H11 Cl N2 O	Cc1cnc(c2c....
69	5MMR	-	H83	C17 H21 Cl N2	c1ccc(cc1)....
70	5MPJ	-	J2P	C15 H17 Cl N	CC[NH2+]Cc....
71	5OQU	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
72	6GIH	-	EZN	C15 H13 Cl N2	c1cc(c2cc[....
73	5CSV	-	GAB	C7 H7 N O2	c1cc(cc(c1....
74	5MOT	-	HBD	C7 H7 N O2	c1cc(ccc1C....
75	3R0T	ic50 = 0.91 nM	FU9	C22 H16 F3 N5 O2	c1cc(cc(c1....
76	3PE1	Ki = 0.38 nM	3NG	C19 H12 Cl N3 O2	c1cc(cc(c1....
77	3JUH	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
78	5CLP	-	42J	C8 H9 Cl2 N	c1cc(c(cc1....
79	5ORH	Kd = 41 uM	A4N	C14 H14 Cl N	Cc1ccccc1c....
80	3H30	Ki = 29.2 uM	RFZ	C12 H12 Cl2 N2 O4	c1c2c(cc(c....
81	2ZJW	ic50 = 0.04 uM	REF	C14 H6 O8	c1c2c-3c(c....
82	5OSZ	-	AHK	C24 H25 Cl N3	CCc1ccccc1....
83	4GRB	ic50 = 17 nM	0XG	C19 H18 N4 O4 S	CN(C)C(=O)....
84	5OT6	-	AJK	C19 H20 Cl N2	c1ccc(cc1)....
85	6EHK	-	AUW	C24 H23 Cl2 N3	CCc1ccccc1....
86	3MB7	ic50 = 200 nM	14I	C16 H8 O6	c1cc2c(cc(....
87	5OS8	-	J27	C14 H14 Cl F N	Cc1cc(ccc1....
88	5OTY	-	AUW	C24 H23 Cl2 N3	CCc1ccccc1....
89	5OTD	-	AOW	C24 H24 Cl N4 O2	CCc1ccccc1....
90	6GMD	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
91	5CVF	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
92	5CX9	-	551	C20 H23 Cl N2 O3	COC(=O)CC(....
93	5OUL	-	AWE	C13 H11 Cl F N	c1cc(cc(c1....

70% Homology Family (136)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 91 families.
1	4FBX	-	0TJ GLY ASP ASP ASP ASP ASP	n/a	n/a
2	5OUU	-	AWN	C22 H20 Cl N3	c1ccc(cc1)....
3	4RLL	-	E91	C21 H14 N2 O2	c1ccc2c(c1....
4	5CU4	Kd = 0.32 uM	54S	C26 H26 Cl N3 O4	c1ccc(cc1)....
5	5ORJ	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
6	3MB6	ic50 = 100 nM	01I	C16 H8 O6	c1cc2c(cc(....
7	5M4F	-	7FC	C16 H8 Cl2 O5	c1cc(ccc1C....
8	6EHU	-	B5E	C25 H24 F3 N3	CCc1ccccc1....
9	5CVH	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
10	3BQC	ic50 ~ 2 uM	EMO	C15 H10 O5	Cc1cc2c(c(....
11	5N9K	Ki = 0.4 nM	8QK	C20 H13 Cl2 N O4	COc1ccc(cc....
12	5OTQ	-	AUH	C25 H27 N3 O	CCc1ccccc1....
13	5CU2	-	54G	C8 H8 O3	Cc1ccc(c(c....
14	5MO5	-	4IH	C17 H21 Cl N2 O2 S	CS(=O)(=O)....
15	5M4I	-	7FC	C16 H8 Cl2 O5	c1cc(ccc1C....
16	5MP8	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
17	5MOV	-	HC4	C9 H8 O3	c1cc(ccc1C....
18	5MOH	-	YTX	C9 H10 O4	COc1cc(ccc....
19	5CSH	Kd = 270 uM	54E	C13 H12 Cl N	c1ccc(cc1)....
20	5OTL	-	AQT	C25 H26 Cl N3 O	CCc1ccccc1....
21	5ORK	Kd = 234 uM	A4T	C13 H11 Cl F N	c1ccc(c(c1....
22	3OWL	ic50 = 0.67 uM	19E	C16 H11 Cl N2 O	Cc1cnc(c2c....
23	5OYF	-	B4Q	C25 H27 N3	CCc1ccccc1....
24	5H8G	ic50 < 0.003 uM	5Y4	C23 H29 N9 O	CC(=O)Nc1c....
25	5OS7	-	A8Q	C16 H19 Cl N	CC(C)c1ccc....
26	5OTZ	Kd = 6.5 uM	AUT	C15 H15 Cl2 N	CCc1ccccc1....
27	5OUM	-	AVK	C18 H18 Cl N3	c1ccc(cc1)....
28	5B0X	ic50 = 0.02 uM	HCK	C18 H14 N2 O4 S	COc1ccc(cc....
29	5MO8	Kd = 1.64 uM	C98	C26 H26 Cl N3 O4	c1ccc(cc1)....
30	5OTO	-	AQW	C24 H23 Cl2 N3	CCc1ccccc1....
31	3AT4	Kd = 2.26 nM	CCK	C20 H20 N6 O2	CC(C)Nc1cc....
32	3OWJ	Ki = 0.86 uM	1EL	C17 H14 N2 O2	Cc1c2c(c(c....
33	6EII	-	B5W	C22 H23 Cl N	c1ccc(cc1)....
34	5CU0	-	54R	C18 H21 Cl N2 O	CC(=O)NCCC....
35	5H8E	ic50 < 0.003 uM	5Y3	C21 H25 N9 O	CC(=O)Nc1c....
36	5OWH	-	B0K	C10 H9 Br4 N3	c1nc2c(n1C....
37	3WAR	-	NIO	C6 H5 N O2	c1cc(cnc1)....
38	5MOE	Kd = 500 uM	OQC	C11 H10 Cl N O	c1cc(c(cc1....
39	5OUE	-	AVZ	C18 H19 Cl N3	c1ccc(cc1)....
40	5MOD	Kd = 300 uM	86L	C10 H14 Cl N O	CC(C)Oc1cc....
41	5OWL	-	B0K	C10 H9 Br4 N3	c1nc2c(n1C....
42	5CU3	Kd = 0.32 uM	54S	C26 H26 Cl N3 O4	c1ccc(cc1)....
43	5OTR	-	AU8	C13 H12 Cl2 N	c1ccc(cc1)....
44	4KWP	Ki = 0.04 uM	EXX	C12 H10 Br4 N2 O3	c1nc2c(n1[....
45	5OSL	-	A9K	C13 H12 Cl N O	c1ccc(c(c1....
46	5N9N	Ki = 0.4 nM	KC5	C20 H15 Cl2 N O4	COc1ccc(cc....
47	5CSP	Kd = 58 uM	54G	C8 H8 O3	Cc1ccc(c(c....
48	5CTP	-	54R	C18 H21 Cl N2 O	CC(=O)NCCC....
49	5MOW	-	BR9	C5 H6 Br N3	c1c(cnc(c1....
50	4UB7	Ki = 2.5 nM	3G5	C16 H8 Br2 O5	c1cc(ccc1C....
51	5MMF	-	JMB	C16 H19 Cl N	CCC[NH2+]C....
52	5OTH	-	AQ8	C25 H26 Cl N3 O	CCc1ccccc1....
53	1PJK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
54	3NSZ	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
55	5OTI	-	AOK	C25 H26 Cl N3	CCc1ccccc1....
56	3AXW	-	TID	C9 H7 N3 O2 S	c1cc(ccc1c....
57	5MO6	-	KXZ	C19 H21 Cl N2 O3	c1ccc(cc1)....
58	2PVR	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
59	3C13	-	EMO	C15 H10 O5	Cc1cc2c(c(....
60	5CS6	Kd = 630 uM	K82	C10 H14 Cl N O	CCCOc1ccc(....
61	3PE2	Ki = 0.175 nM	E1B	C20 H12 N4 O2	C#Cc1cccc(....
62	5CT0	-	54P	C16 H18 Cl N O	c1ccc(cc1)....
63	5CU6	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
64	5M4C	-	7EY	C16 H14 N2 O2 S2	Cc1ccc(cc1....
65	5MO7	-	YRA	C16 H17 Cl N2 O	c1ccc(cc1)....
66	5N9L	Ki = 15 nM	8QH	C20 H15 Cl2 N O3	Cc1ccc(cc1....
67	5OT5	-	AWK	C25 H26 Cl N3	CCc1ccccc1....
68	3OWK	ic50 = 1.5 uM	18E	C16 H11 Cl N2 O	Cc1cnc(c2c....
69	5MMR	-	H83	C17 H21 Cl N2	c1ccc(cc1)....
70	5MPJ	-	J2P	C15 H17 Cl N	CC[NH2+]Cc....
71	5OQU	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
72	6GIH	-	EZN	C15 H13 Cl N2	c1cc(c2cc[....
73	5CSV	-	GAB	C7 H7 N O2	c1cc(cc(c1....
74	5MOT	-	HBD	C7 H7 N O2	c1cc(ccc1C....
75	3R0T	ic50 = 0.91 nM	FU9	C22 H16 F3 N5 O2	c1cc(cc(c1....
76	3PE1	Ki = 0.38 nM	3NG	C19 H12 Cl N3 O2	c1cc(cc(c1....
77	3JUH	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
78	5CLP	-	42J	C8 H9 Cl2 N	c1cc(c(cc1....
79	5ORH	Kd = 41 uM	A4N	C14 H14 Cl N	Cc1ccccc1c....
80	3H30	Ki = 29.2 uM	RFZ	C12 H12 Cl2 N2 O4	c1c2c(cc(c....
81	2ZJW	ic50 = 0.04 uM	REF	C14 H6 O8	c1c2c-3c(c....
82	5OSZ	-	AHK	C24 H25 Cl N3	CCc1ccccc1....
83	4GRB	ic50 = 17 nM	0XG	C19 H18 N4 O4 S	CN(C)C(=O)....
84	5OT6	-	AJK	C19 H20 Cl N2	c1ccc(cc1)....
85	6EHK	-	AUW	C24 H23 Cl2 N3	CCc1ccccc1....
86	3MB7	ic50 = 200 nM	14I	C16 H8 O6	c1cc2c(cc(....
87	5OS8	-	J27	C14 H14 Cl F N	Cc1cc(ccc1....
88	5OTY	-	AUW	C24 H23 Cl2 N3	CCc1ccccc1....
89	5OTD	-	AOW	C24 H24 Cl N4 O2	CCc1ccccc1....
90	6GMD	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
91	5CVF	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
92	5CX9	-	551	C20 H23 Cl N2 O3	COC(=O)CC(....
93	5OUL	-	AWE	C13 H11 Cl F N	c1cc(cc(c1....
94	2PVH	Ki = 0.26 uM	P19	C17 H14 N6	c1ccc(cc1)....
95	1M2P	-	HNA	C14 H7 N O6	c1cc2c(c(c....
96	1LPU	-	BEN	C7 H8 N2	[H]/N=C(c1....
97	2QC6	ic50 = 0.1 uM	G12	C10 H6 Br2 O3	CC1=C(C(=O....
98	4ANM	ic50 = 28 nM	WUL	C15 H14 Br N3 O3	c1cc2c(cc1....
99	1DAW	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
100	4RLK	-	E91	C21 H14 N2 O2	c1ccc2c(c1....
101	2OXD	-	K32	C7 H2 Br4 N2 O	c12c(c(c(c....
102	2PVM	Ki = 0.36 uM	P29	C17 H15 N9	c1ccc(cc1)....
103	1J91	-	TBS	C6 H Br4 N3	c12c(c(c(c....
104	3FL5	-	TXQ	C14 H8 O6	c1cc(c(c2c....
105	3PWD	ic50 = 0.22 uM	CZ0	C14 H9 N O5	CC1=CC(=O)....
106	3KXH	-	K66	C11 H9 Br4 N3 O2	CN(C)c1nc2....
107	4DGM	ic50 = 1.2 uM	AGI	C15 H10 O5	c1cc(ccc1C....
108	3PVG	-	K68	C9 H4 Br4 N2 O2	c1nc2c(n1C....
109	1ZOG	Ki = 0.07 uM	K37	C8 H4 Br4 N2 S	CSc1[nH]c2....
110	2PVJ	Ki = 0.005 uM	P44	C19 H21 N7	c1ccc(cc1)....
111	4DGN	ic50 = 0.35 uM	LU2	C15 H10 O6	c1cc(c(cc1....
112	1M2Q	-	MNX	C13 H7 N O6	c1cc(c2c(c....
113	2OXY	-	K17	C7 H2 Br4 N2	c1[nH]c2c(....
114	1M2R	-	MNY	C14 H10 N2 O4	c1cc(c2c(c....
115	3KXN	-	K8X	C7 H2 I4 N2	c1[nH]c2c(....
116	1ZOE	Ki = 0.04 uM	K25	C9 H7 Br4 N3	CN(C)c1[nH....
117	2PVL	Ki = 0.024 uM	P55	C18 H20 N8	CCN1CCN(CC....
118	1LP4	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
119	2PVN	Ki = 0.00035 uM	P63	C20 H16 N8 O	CC(=O)Nc1c....
120	3KXG	-	K6X	C7 H Br5 N2	c12c(c(c(c....
121	3BE9	Ki = 24 nM	P04	C19 H21 N7 O	c1cc2cc(c1....
122	2OXX	-	K22	C7 H2 Br4 N2 S	c12c(c(c(c....
123	3KXM	-	K74	C11 H9 Br4 N3 O S	CNC(=O)CSc....
124	1LR4	-	BEN	C7 H8 N2	[H]/N=C(c1....
125	1OM1	Ki = 0.17 uM	IQA	C17 H12 N2 O3	c1ccc2c(c1....
126	1ZOH	Ki = 0.1 uM	K44	C10 H7 Br4 N3	C[N@@]1CCn....
127	2PVK	Ki = 0.008 uM	P45	C19 H14 Cl N7	c1ccc(cc1)....
128	1DAY	-	GNP	C10 H17 N6 O13 P3	c1nc2c(n1[....
129	5Y9M	-	NIO	C6 H5 N O2	c1cc(cnc1)....
130	5M56	-	7FC	C16 H8 Cl2 O5	c1cc(ccc1C....
131	5M4U	-	7FC	C16 H8 Cl2 O5	c1cc(ccc1C....
132	5OOI	-	9YE	C23 H25 N O3	CC(C)n1c2c....
133	3OFM	-	4B0	C9 H7 Br4 N3 O	C(Cn1c2c(c....
134	5YF9	-	NIO	C6 H5 N O2	c1cc(cnc1)....
135	5OMY	-	9YE	C23 H25 N O3	CC(C)n1c2c....
136	5ONI	-	9YE	C23 H25 N O3	CC(C)n1c2c....

50% Homology Family (420)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	3IGO	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
2	3NCG	-	BK1	C19 H19 N5	CC(C)n1c2c....
3	3MWU	-	BK3	C22 H24 N6	c1ccc2c(c1....
4	2XF0	ic50 = 30 uM	4UB	C15 H11 N5	c1ccc(cc1)....
5	2YM6	ic50 = 0.88 uM	YM6	C14 H16 N6 O	c1cncc2c1c....
6	6FCK	ic50 = 0.031 uM	D4Z	C20 H22 N4 O	c1ccc(cc1)....
7	4QYG	ic50 = 0.0041 uM	3DW	C22 H21 N5 O2	CN1CCN(CC1....
8	3TKH	ic50 = 47 nM	07S	C23 H27 N7 O2 S	c1cc(cnc1)....
9	2XEZ	ic50 = 1.5 uM	XEZ	C12 H9 N7	c1c[nH]nc1....
10	2HXL	ic50 = 12 nM	422	C23 H24 N6	c1cc2c(cc1....
11	5OQ7	ic50 = 0.8743 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
12	5F4N	ic50 = 2.2 nM	5UY	C17 H19 N7 O3	COC(=O)c1c....
13	2E9N	ic50 = 6.2 nM	76A	C29 H27 N3 O3	c1cc(ccc1c....
14	2YM3	ic50 = 1.2 uM	YM3	C14 H19 N5 O3	CCOC(=O)c1....
15	2YDI	-	YDI	C16 H20 N4 O3 S	CN(C)CCOc1....
16	5OP5	ic50 = 0.4964 uM	3FE	C17 H15 N5 O	c1cc(cc(c1....
17	3NLB	ic50 = 35 nM	5BE	C21 H28 N6 O	Cc1c(c([nH....
18	3JVR	Ki = 1.89 uM	AGX	C16 H13 Cl2 N3 O2	C[C@@H](c1....
19	2WMX	ic50 = 0.86 uM	ZY6	C17 H19 N5 O	c1ccc(cc1)....
20	2C3J	Ki = 0.659 uM	DBQ	C11 H11 N5 O2	c1c[nH]c2c....
21	2YM7	ic50 = 0.13 uM	YM7	C15 H18 N8	c1c(ncnc1N....
22	2X8I	ic50 = 0.19 uM	X8I	C17 H13 N3 O2	CC1=CC2=NN....
23	2YDJ	ic50 = 0.005 uM	YDJ	C17 H19 F N4 O2 S	c1cc(cc(c1....
24	4QYE	ic50 = 1.2 uM	3DL	C17 H12 N2 O3	c1cc(cc(c1....
25	5OP7	-	A1K	C19 H21 Cl N6 O3	CNc1c2c(c[....
26	5OOP	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
27	5OPR	ic50 = 5.8506 uM	A3E	C21 H26 N6 O	CC(C)n1cc(....
28	2BRG	ic50 = 6.1 uM	DFY	C21 H19 N3 O2	CN(CCO)c1c....
29	5OQ5	ic50 = 0.052 uM	4K4	C31 H38 N8 O3	CN1CCN(CC1....
30	2CGU	ic50 = 13.4 uM	3A3	C17 H13 N O7	c1cc-2c(cc....
31	2WMR	ic50 = 52 uM	ZYR	C10 H10 N2 O S	C1CCc2c(c3....
32	3PA5	ic50 = 2 nM	C73	C17 H19 Cl N4 O2 S	c1cc(ccc1c....
33	2WMV	ic50 = 9.2 uM	ZYV	C10 H14 N6 O	c1[nH]c2c(....
34	5OQ8	ic50 = 4.0577 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
35	2CGX	ic50 = 15.6 uM	3D3	C7 H8 N6 O S	c1nc(c2c(n....
36	4QYF	-	3DV	C17 H13 N3 O3	c1cc(cc(c1....
37	5OPS	ic50 = 1.9827 uM	A3Q	C14 H9 N3 O	c1cc(cc(c1....
38	3JVS	Ki = 0.146 uM	AGY	C22 H22 N4 O4	CC(C)(C)c1....
39	2WMW	ic50 = 0.39 uM	ZYW	C11 H14 Br N5 O	c1c2c(c(cn....
40	2BR1	Ki = 7.2 uM	PFP	C22 H21 N3 O4	COc1ccc(cc....
41	2C3L	Ki = 0.026 uM	IDZ	C14 H10 N4	c1ccc2c(c1....
42	5OP2	ic50 = 0.5543 uM	A0Q	C24 H26 N4 O2	CN1CCN(CC1....
43	2X8E	ic50 = 0.014 uM	X8E	C16 H12 N4 O	CC1=CC2=NN....
44	2X8D	ic50 = 0.8 uM	X8D	C11 H9 N3 O	CC1=CC2=NN....
45	2YEX	ic50 = 0.0001 uM	YEX	C15 H12 N4 O	CC1=CC2=NN....
46	2BRM	Ki = 1.3 uM	DFZ	C20 H18 N4 O	c1ccc(cc1)....
47	1NVQ	Ki = 5.6 nM	UCN	C28 H26 N4 O4	C[C@@]12[C....
48	5OOR	-	STU	C28 H26 N4 O3	C[C@@]12[C....
49	3PA4	ic50 = 3 nM	C72	C19 H19 Cl N4 O S	c1cc(ccc1c....
50	4RVK	ic50 = 13.5 nM	3XK	C19 H13 N5 O	CC(=O)Nc1c....
51	2HOG	ic50 = 0.3 nM	710	C24 H25 N7 O	c1cc2c(cc1....
52	6FC8	ic50 = 0.012 uM	D4Q	C19 H19 F N4 O S	c1cc(cc(c1....
53	3LFN	Ki = 3160 nM	A27	C23 H21 N3 O2	CCCC(=O)Nc....
54	3PY1	Kd = 37 uM	2AN	C16 H13 N O3 S	c1ccc(cc1)....
55	2A4L	ic50 = 0.4 uM	RRC	C19 H26 N6 O	CC[C@H](CO....
56	1Y8Y	ic50 = 2 uM	CT7	C13 H11 Cl N4 O2 S	CS(=O)(=O)....
57	6GUH	Kd = 26 nM	FB8	C18 H21 N5 O2 S	Cc1ncc(n1C....
58	1OIR	ic50 = 0.032 uM	HDY	C23 H26 N6 O2	Cc1c(n2ccc....
59	1PXJ	-	CK2	C9 H10 N4 S	Cc1c(sc(n1....
60	2VTO	ic50 = 0.14 uM	LZ8	C17 H13 F N4 O2	c1ccc(cc1)....
61	2BTR	ic50 = 95 nM	U73	C13 H15 N3 O S	CC(C)C1=CN....
62	2VTA	ic50 = 185 uM	LZ1	C7 H6 N2	c1ccc2c(c1....
63	3EZR	-	EZR	C26 H27 N7 O	CN1CCN(CC1....
64	3ULI	ic50 = 0.07 uM	1N3	C21 H25 Br N6 O2	COc1ccc(cc....
65	2DS1	ic50 = 6.4 nM	1CD	C22 H21 N5 O3	C[C@@H]1C[....
66	5FP5	-	1Y6	C7 H5 F O2	c1cc(ccc1C....
67	2VTH	ic50 = 120 uM	LZ2	C10 H9 N O3 S	c1cc2c(ccc....
68	1KE5	ic50 = 560 nM	LS1	C16 H15 N3 O3 S	CNS(=O)(=O....
69	3FZ1	-	B98	C13 H15 N3 O2 S	COc1ccc2c(....
70	1WCC	ic50 = 350 uM	CIG	C4 H4 Cl N3	c1c(nc(cn1....
71	1PXO	Ki = 2 nM	CK7	C14 H12 N6 O2 S	Cc1c(sc(n1....
72	1H00	ic50 = 38 uM	FAP	C21 H23 F2 N5 O2	CN(C)C[C@@....
73	2R3R	-	6SC	C18 H14 Br N5	c1ccc(cc1)....
74	1B39	Kd = 0.12 uM	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
75	3PXF	Kd = 37 uM	2AN	C16 H13 N O3 S	c1ccc(cc1)....
76	3TI1	-	B49	C22 H27 F N4 O2	CCN(CC)CCN....
77	2R3G	ic50 = 800 nM	SC9	C18 H14 F N5	c1ccc(c(c1....
78	2C69	ic50 = 26 uM	CT8	C17 H14 Br N6	c1cc(cc(c1....
79	2VTM	ic50 ~ 1 mM	LZM	C7 H4 N4	c1cnc2c(cn....
80	4ERW	-	STU	C28 H26 N4 O3	C[C@@]12[C....
81	1E1V	Ki = 12 uM	CMG	C12 H17 N5 O	c1[nH]c2c(....
82	2VV9	ic50 = 0.017 uM	IM9	C23 H29 N7 O2	Cc1ncc(n1C....
83	5IEV	-	R0N	C18 H23 F3 N4 O3 S	C[C@H]([C@....
84	4D1X	-	ESJ	C11 H8 N2 O3 S2	c1cc2c(cc1....
85	5MHQ	-	8QT	C19 H27 N7 O	CC[C@@H]([....
86	2BTS	ic50 = 20 nM	U32	C12 H15 N3 O2 S2	CC(C)c1cnc....
87	1URW	ic50 < 0.003 uM	I1P	C21 H24 N8 O2 S	CN(C)CCCNS....
88	5FP6	-	MFZ	C11 H7 Cl2 N O	c1cc(c2c(c....
89	1CKP	-	PVB	C20 H25 Cl N6 O3	CC(C)[C@H]....
90	1KE6	ic50 = 5.7 nM	LS2	C17 H15 N5 O3 S2	CNS(=O)(=O....
91	2C6K	ic50 = 0.73 uM	DT2	C17 H21 N7 O2 S	c1cc(ccc1N....
92	2R3Q	-	5SC	C19 H16 Br N5 O	Cc1ccccc1c....
93	1OIT	ic50 < 0.003 uM	HDT	C17 H14 N6 O2 S	c1ccn2c(c1....
94	3NS9	ic50 = 0.003 uM	NS9	C20 H27 N5 O3	CC(C)c1cnn....
95	1H01	ic50 = 22 uM	FAL	C21 H23 Cl2 N5 O2	CN(C)C[C@H....
96	2EXM	-	ZIP	C10 H13 N5	CC(=CCNc1c....
97	4BGH	ic50 = 4 nM	3I6	C13 H16 Br N5 O3 S	C[C@H](CO)....
98	2R3F	ic50 = 500 nM	SC8	C18 H13 Cl2 N5	c1cc(c(c(c....
99	1GII	-	1PU	C17 H16 N4 O2	c1ccnc(c1)....
100	2R64	ic50 = 0.03 uM	740	C23 H27 N5 O3 S	c1cc(ccc1C....
101	5A14	-	LQ5	C24 H26 F3 N7 O2	CN1CCN(CC1....
102	2C6L	ic50 = 0.27 uM	DT4	C17 H22 N8 O2 S	c1cc(ccc1N....
103	2W06	-	FRV	C18 H20 N6 O2 S	Cc1ncc(n1C....
104	4EZ7	-	STU	C28 H26 N4 O3	C[C@@]12[C....
105	5D1J	ic50 = 48 nM	56H	C17 H24 N4 O2 S2	CC(C)(C)c1....
106	5IEY	-	6AE	C14 H19 N5 O3 S	C[C@H]([C@....
107	2VTT	ic50 = 0.044 uM	LZD	C16 H17 F2 N5 O2	c1cc(c(c(c....
108	2VU3	ic50 = 0.047 uM	LZE	C16 H17 Cl2 N5 O2	c1cc(c(c(c....
109	2B54	-	D05	C20 H15 Cl3 N4 O3	CCc1c2c(n(....
110	1GZ8	-	MBP	C10 H13 N5 O2	CC(C)C(=O)....
111	3PY0	ic50 = 0.13 uM	SU9	C13 H11 N3 O2	COc1ccc2c(....
112	2VTR	ic50 = 1.5 uM	LZB	C10 H10 Cl N5	CC(C)Nc1cc....
113	1E1X	Ki = 1.3 uM	NW1	C11 H17 N5 O2	C1CCC(CC1)....
114	3UNJ	ic50 = 11 uM	0BX	C17 H14 N4 O2	c1ccc(cc1)....
115	2A0C	-	CK9	C19 H26 N6 O2	CC[C@H](CO....
116	3TIY	-	TIY	C11 H8 O5	c1c2c(c(c(....
117	2R3I	ic50 = 1000 nM	SCF	C18 H14 F N5	c1ccc(c(c1....
118	1VYZ	ic50 = 290 nM	N5B	C13 H13 N3 O	c1ccc(cc1)....
119	3WBL	ic50 = 23 uM	PDY	C20 H26 N6 O	CCOc1ccc(c....
120	4RJ3	ic50 = 93 nM	3QS	C22 H28 N6 O	COC1CCN(CC....
121	2VTN	ic50 = 0.85 uM	LZ7	C12 H11 F N4 O2	CC(=O)Nc1c....
122	1AQ1	-	STU	C28 H26 N4 O3	C[C@@]12[C....
123	2C6M	ic50 = 0.35 uM	DT5	C17 H20 N6 O3 S	c1cc(ccc1N....
124	2R3L	ic50 = 100 nM	SCW	C18 H14 Br N5	c1ccc(cc1)....
125	1H08	-	BYP BWP	n/a	n/a
126	1B38	Kd = 0.254 uM	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
127	2B52	ic50 = 8 nM	D42	C21 H23 N7 O2 S	Cc1c(sc(n1....
128	1PXL	-	CK4	C16 H13 F3 N4 S	Cc1c(sc(n1....
129	3S2P	ic50 = 0.068 uM	PMU	C17 H22 N4 O3	CC(C)c1cc(....
130	2R3O	ic50 = 600 nM	2SC	C19 H17 N5 O	c1ccc(cc1)....
131	3IGG	ic50 = 95 nM	EFQ	C16 H19 N3 O3	COc1ccc(cc....
132	1R78	ic50 = 3 nM	FMD	C20 H20 F N3 O4	C[C@H]([C@....
133	2FVD	Ki = 0.003 uM	LIA	C18 H21 F2 N5 O4 S	COc1ccc(c(....
134	2VTL	ic50 = 97 uM	LZ5	C10 H9 N3 O	c1ccc(cc1)....
135	1KE9	ic50 = 660 nM	LS5	C16 H15 N5 O3 S	c1ccc2c(c1....
136	1PYE	ic50 = 0.32 uM	PM1	C21 H13 F2 N3 O2	c1ccc(cc1)....
137	4EZ3	-	0S0	C11 H10 N4 O4 S	c1cc(ccc1/....
138	1H07	ic50 = 3 uM	MFP	C24 H27 Br N6 O2	Cc1ccc(c(c....
139	2B53	ic50 = 0.6 uM	D23	C19 H19 F3 N4	CC(C)(C)Nc....
140	6GUK	Kd = 725 nM	FC8	C19 H24 Cl N7	CCn1cnc2c1....
141	2DUV	ic50 = 0.087 uM	371	C19 H17 N O7 S	Cc1cc2c(c(....
142	4D1Z	-	WG8	C13 H10 N2 O3 S	c1cc2ccc(n....
143	4ACM	Ki = 210 nM	7YG	C20 H23 N7 O3 S	CN(C)CCNS(....
144	2C5Y	ic50 = 0.25 uM	MTW	C19 H15 N7 O2	c1cc(cc(c1....
145	2R3K	ic50 = 100 nM	SCQ	C18 H14 Br N5	c1ccc(cc1)....
146	2V0D	-	C53	C9 H7 N3 O S	[H]/N=C1/N....
147	2W1H	ic50 = 0.052 uM	L0F	C17 H13 N5 O	c1ccc(cc1)....
148	1Y91	ic50 = 0.059 uM	CT9	C23 H33 N7 O2 S	CC(C)c1cnn....
149	4FII	-	ARG PRO LYS PRO LEU VAL ASP PRO	n/a	n/a
150	4NJD	ic50 = 0.79 uM	NJD	C21 H20 N8 O	COc1nc(nc(....
151	4JDK	-	ARG ARG ARG ARG SER TRP TYR	n/a	n/a
152	5XVG	Ki = 0.009 uM	8FX	C20 H22 Cl N7 O	C[C@@H]1CN....
153	2ZV2	-	609	C19 H10 N2 O3	c1ccc2c(c1....
154	4ONA	ic50 = 0.002 uM	UW1	C19 H23 N5 O2	CCOc1ccc2c....
155	4JBV	ic50 = 0.003 uM	V68	C26 H32 N6 O	CC(C)COc1c....
156	3NYV	-	DTQ	C16 H15 N3 O3	COc1cc2c(c....
157	3T3U	Ki = 0.0025 uM	BK6	C22 H24 N6 O	COc1ccc2cc....
158	3KU2	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
159	4M84	ic50 = 0.049 uM	21E	C17 H19 N5 O	CC(C)(C)n1....
160	3HX4	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
161	3UPX	Ki = 0.0075 uM	B6A	C20 H22 N4 O	c1ccc(cc1)....
162	3SXF	Ki = 0.0025 uM	BK5	C20 H21 N5 O	CCOc1ccc2c....
163	3T3V	Ki = 0.003 uM	BK4	C19 H19 N5 O	CC(C)n1c2c....
164	3I7B	ic50 = 0.066 uM	BK1	C19 H19 N5	CC(C)n1c2c....
165	3V5P	Ki = 0.011 uM	C88	C19 H24 N6 O	Cc1cc(ccc1....
166	3V51	-	I76	C25 H22 Cl N5 O	CC(C)n1c2c....
167	3UPZ	-	B5A	C11 H16 N6	c1c2c(ncnc....
168	3I7C	ic50 = 0.018 uM	BK2	C19 H19 N5	CC(C)(C)n1....
169	3V5T	-	UW9	C24 H30 N6 O	CCOc1ccc2c....
170	3N51	-	BK3	C22 H24 N6	c1ccc2c(c1....
171	5OTO	-	AQW	C24 H23 Cl2 N3	CCc1ccccc1....
172	3AT4	Kd = 2.26 nM	CCK	C20 H20 N6 O2	CC(C)Nc1cc....
173	3OWJ	Ki = 0.86 uM	1EL	C17 H14 N2 O2	Cc1c2c(c(c....
174	6EII	-	B5W	C22 H23 Cl N	c1ccc(cc1)....
175	5CU0	-	54R	C18 H21 Cl N2 O	CC(=O)NCCC....
176	5H8E	ic50 < 0.003 uM	5Y3	C21 H25 N9 O	CC(=O)Nc1c....
177	5OWH	-	B0K	C10 H9 Br4 N3	c1nc2c(n1C....
178	3WAR	-	NIO	C6 H5 N O2	c1cc(cnc1)....
179	5MOE	Kd = 500 uM	OQC	C11 H10 Cl N O	c1cc(c(cc1....
180	5OUE	-	AVZ	C18 H19 Cl N3	c1ccc(cc1)....
181	5MOD	Kd = 300 uM	86L	C10 H14 Cl N O	CC(C)Oc1cc....
182	5OWL	-	B0K	C10 H9 Br4 N3	c1nc2c(n1C....
183	5CU3	Kd = 0.32 uM	54S	C26 H26 Cl N3 O4	c1ccc(cc1)....
184	5OTR	-	AU8	C13 H12 Cl2 N	c1ccc(cc1)....
185	4KWP	Ki = 0.04 uM	EXX	C12 H10 Br4 N2 O3	c1nc2c(n1[....
186	5OSL	-	A9K	C13 H12 Cl N O	c1ccc(c(c1....
187	5N9N	Ki = 0.4 nM	KC5	C20 H15 Cl2 N O4	COc1ccc(cc....
188	5CSP	Kd = 58 uM	54G	C8 H8 O3	Cc1ccc(c(c....
189	5CTP	-	54R	C18 H21 Cl N2 O	CC(=O)NCCC....
190	5MOW	-	BR9	C5 H6 Br N3	c1c(cnc(c1....
191	4UB7	Ki = 2.5 nM	3G5	C16 H8 Br2 O5	c1cc(ccc1C....
192	5MMF	-	JMB	C16 H19 Cl N	CCC[NH2+]C....
193	5OTH	-	AQ8	C25 H26 Cl N3 O	CCc1ccccc1....
194	1PJK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
195	3NSZ	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
196	5OTI	-	AOK	C25 H26 Cl N3	CCc1ccccc1....
197	3AXW	-	TID	C9 H7 N3 O2 S	c1cc(ccc1c....
198	5MO6	-	KXZ	C19 H21 Cl N2 O3	c1ccc(cc1)....
199	2PVR	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
200	3C13	-	EMO	C15 H10 O5	Cc1cc2c(c(....
201	5CS6	Kd = 630 uM	K82	C10 H14 Cl N O	CCCOc1ccc(....
202	3PE2	Ki = 0.175 nM	E1B	C20 H12 N4 O2	C#Cc1cccc(....
203	5CT0	-	54P	C16 H18 Cl N O	c1ccc(cc1)....
204	5CU6	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
205	5M4C	-	7EY	C16 H14 N2 O2 S2	Cc1ccc(cc1....
206	5MO7	-	YRA	C16 H17 Cl N2 O	c1ccc(cc1)....
207	5N9L	Ki = 15 nM	8QH	C20 H15 Cl2 N O3	Cc1ccc(cc1....
208	5OT5	-	AWK	C25 H26 Cl N3	CCc1ccccc1....
209	3OWK	ic50 = 1.5 uM	18E	C16 H11 Cl N2 O	Cc1cnc(c2c....
210	5MMR	-	H83	C17 H21 Cl N2	c1ccc(cc1)....
211	5MPJ	-	J2P	C15 H17 Cl N	CC[NH2+]Cc....
212	5OQU	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
213	6GIH	-	EZN	C15 H13 Cl N2	c1cc(c2cc[....
214	5CSV	-	GAB	C7 H7 N O2	c1cc(cc(c1....
215	5MOT	-	HBD	C7 H7 N O2	c1cc(ccc1C....
216	3R0T	ic50 = 0.91 nM	FU9	C22 H16 F3 N5 O2	c1cc(cc(c1....
217	3PE1	Ki = 0.38 nM	3NG	C19 H12 Cl N3 O2	c1cc(cc(c1....
218	3JUH	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
219	5CLP	-	42J	C8 H9 Cl2 N	c1cc(c(cc1....
220	5ORH	Kd = 41 uM	A4N	C14 H14 Cl N	Cc1ccccc1c....
221	3H30	Ki = 29.2 uM	RFZ	C12 H12 Cl2 N2 O4	c1c2c(cc(c....
222	2ZJW	ic50 = 0.04 uM	REF	C14 H6 O8	c1c2c-3c(c....
223	5OSZ	-	AHK	C24 H25 Cl N3	CCc1ccccc1....
224	4GRB	ic50 = 17 nM	0XG	C19 H18 N4 O4 S	CN(C)C(=O)....
225	5OT6	-	AJK	C19 H20 Cl N2	c1ccc(cc1)....
226	6EHK	-	AUW	C24 H23 Cl2 N3	CCc1ccccc1....
227	3MB7	ic50 = 200 nM	14I	C16 H8 O6	c1cc2c(cc(....
228	5OS8	-	J27	C14 H14 Cl F N	Cc1cc(ccc1....
229	5OTY	-	AUW	C24 H23 Cl2 N3	CCc1ccccc1....
230	5OTD	-	AOW	C24 H24 Cl N4 O2	CCc1ccccc1....
231	6GMD	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
232	5CVF	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
233	5CX9	-	551	C20 H23 Cl N2 O3	COC(=O)CC(....
234	5OUL	-	AWE	C13 H11 Cl F N	c1cc(cc(c1....
235	3SHE	-	I85	C24 H22 F3 N5 O2	c1cc(cc(c1....
236	5IZJ	-	6J9	C10 H13 N5	c1c[nH]c2c....
237	3AG9	Ki = 9 nM	A02	C40 H70 N18 O9	[H]/N=C(N)....
238	5IZF	Kd = 1.7 nM	6J9 AZ1 DAR ACA DAR NH2	n/a	n/a
239	2VZ6	-	FEF	C20 H19 N3 O4	c1ccc2c(c1....
240	2Z7R	ic50 = 3 nM	STU	C28 H26 N4 O3	C[C@@]12[C....
241	4J8M	ic50 = 48 nM	CJ5	C26 H25 F3 N8 O	c1cc(cc(c1....
242	5ORO	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
243	5OS4	Kd = 1665 uM	A8H	C14 H15 N O2	c1ccc(cc1)....
244	6HJJ	ic50 = 1.7 uM	G7T	C26 H24 F4 N6 O2	Cc1cc(ccc1....
245	5ORS	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
246	5ORL	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
247	5DR9	-	5E2	C16 H9 Br Cl N O2	c1cc(cc(c1....
248	4DEA	ic50 = 256 nM	NHI	C18 H14 N4 O4	c1cc(ccc1C....
249	5DN3	Kd = 3.77 uM	5DN	C16 H9 Br F N O2	c1cc(cc(c1....
250	5ORP	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
251	4DEE	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
252	5OSE	Kd = 681 uM	A98	C6 H9 N3 O2 S2	CCSc1nnc(s....
253	5DNR	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
254	3UOD	Kd = 49 nM	0C3	C18 H13 F3 N4 O2	c1ccc(c(c1....
255	3EFW	-	AK8	C25 H21 F3 N6 O2	Cc1cc(ccc1....
256	5DT0	-	SKE	C15 H12 F2 N6 O3 S	c1cc(c(c(c....
257	3UO4	Kd = 299 nM	0C0	C23 H18 N4 O2	c1ccc(cc1)....
258	3UP2	Kd = 40 nM	0C8	C18 H13 F3 N4 O3	c1ccc(c(c1....
259	5ORX	ic50 = 308 uM	A6H	C11 H8 Cl2 N2 O	c1cc(c(c(c....
260	5ORN	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
261	5OS5	ic50 = 108 uM	A8K	C12 H10 O2 S	c1cc(ccc1O....
262	5DR2	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
263	3DJ5	-	AK5	C21 H20 Br N5 O3 S	COc1ccc(cc....
264	3UOL	ic50 = 3.1 nM	0C7	C17 H13 Cl N8	c1ccc(c(c1....
265	3D14	ic50 = 22 nM	AK1	C19 H15 F3 N6 O S2	c1cc(cc(c1....
266	5OSD	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
267	5OS2	Kd = 1821 uM	A7K	C13 H21 N2 O	c1ccc(c(c1....
268	4BN1	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
269	2NP8	ic50 = 42 nM	CC3	C21 H18 F3 N5 O	c1cc(cc(c1....
270	5ORR	ic50 = 899 uM	A5Q	C9 H6 F3 N3 S	c1cc(ccc1c....
271	4JBQ	-	VX6	C23 H28 N8 O S	Cc1cc([nH]....
272	5OS3	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
273	5DRD	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
274	5DPV	-	SKE	C15 H12 F2 N6 O3 S	c1cc(c(c(c....
275	5ORZ	ic50 = 245 uM	A6W	C10 H9 N O2 S2	COC(=O)c1c....
276	4UYN	ic50 = 2 nM	Y3M	C25 H22 N4 O4 S	CCOC(=O)c1....
277	5DT3	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
278	2WTV	Ki = 1.8 nM	ZZL	C25 H15 Cl F2 N4 O2	c1cc(c(c(c....
279	6HJK	ic50 = 25 nM	G7W	C25 H20 F4 N6 O2	CC(C)n1c2c....
280	3O50	-	LJE	C24 H17 F3 N4 O2	Cc1cc(ccc1....
281	2J4Z	ic50 = 65 nM	626	C23 H24 N6 O2 S	CN1CCN(CC1....
282	3LAU	ic50 = 0.044 uM	OFI	C17 H17 N3 O2	CCCC(=O)Nc....
283	3DAJ	ic50 = 2.9 uM	FXG	C22 H29 N7 O2	CCCCNC(=O)....
284	4JBO	ic50 = 24 nM	WPH	C31 H32 N6 O3	CN(C)CCOc1....
285	5ORW	Kd = 796 uM	A6E	C13 H16 F N O2 S	c1cc(ccc1O....
286	2C6D	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
287	5OS0	Kd = 2792 uM	A6Z	C12 H15 Cl N3	c1cc(cc(c1....
288	3K5U	ic50 = 309 nM	PFQ	C20 H17 N3 O2	c1ccc(cc1)....
289	4KS7	-	X4Z	C25 H28 N8 O S	Cc1nc2ccsc....
290	4DGN	ic50 = 0.35 uM	LU2	C15 H10 O6	c1cc(c(cc1....
291	1M2Q	-	MNX	C13 H7 N O6	c1cc(c2c(c....
292	2OXY	-	K17	C7 H2 Br4 N2	c1[nH]c2c(....
293	1M2R	-	MNY	C14 H10 N2 O4	c1cc(c2c(c....
294	3KXN	-	K8X	C7 H2 I4 N2	c1[nH]c2c(....
295	1ZOE	Ki = 0.04 uM	K25	C9 H7 Br4 N3	CN(C)c1[nH....
296	2PVL	Ki = 0.024 uM	P55	C18 H20 N8	CCN1CCN(CC....
297	1LP4	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
298	2PVN	Ki = 0.00035 uM	P63	C20 H16 N8 O	CC(=O)Nc1c....
299	3KXG	-	K6X	C7 H Br5 N2	c12c(c(c(c....
300	3BE9	Ki = 24 nM	P04	C19 H21 N7 O	c1cc2cc(c1....
301	2OXX	-	K22	C7 H2 Br4 N2 S	c12c(c(c(c....
302	3KXM	-	K74	C11 H9 Br4 N3 O S	CNC(=O)CSc....
303	1LR4	-	BEN	C7 H8 N2	[H]/N=C(c1....
304	1OM1	Ki = 0.17 uM	IQA	C17 H12 N2 O3	c1ccc2c(c1....
305	1ZOH	Ki = 0.1 uM	K44	C10 H7 Br4 N3	C[N@@]1CCn....
306	2PVK	Ki = 0.008 uM	P45	C19 H14 Cl N7	c1ccc(cc1)....
307	1DAY	-	GNP	C10 H17 N6 O13 P3	c1nc2c(n1[....
308	3EH9	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
309	1IG1	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
310	5AUW	ic50 = 8.9 uM	QUE	C15 H10 O7	c1cc(c(cc1....
311	5AV2	-	KMP	C15 H10 O6	c1cc(ccc1C....
312	5AUU	ic50 = 21 uM	LU2	C15 H10 O6	c1cc(c(cc1....
313	3EHA	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
314	5AV3	-	KMP	C15 H10 O6	c1cc(ccc1C....
315	5AUT	Kd = 6.7 uM	2AN	C16 H13 N O3 S	c1ccc(cc1)....
316	5AV0	ic50 = 280 uM	47X	C15 H10 O5	c1cc(c(cc1....
317	1JKK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
318	3F5U	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
319	5AV4	-	GEN	C15 H10 O5	c1cc(ccc1C....
320	5AUX	ic50 = 10 uM	KMP	C15 H10 O6	c1cc(ccc1C....
321	5AUV	ic50 = 31 uM	AGI	C15 H10 O5	c1cc(ccc1C....
322	2XK6	-	EQH	C18 H21 N3 O2 S	c1csc(c1C2....
323	2W5A	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
324	5M55	ic50 = 0.24 uM	7GG	C17 H20 N6	CCN(CC)/C=....
325	2XNM	ic50 = 0.16 uM	WGZ	C27 H27 F3 N4 O3 S	C[C@H](c1c....
326	2XKF	ic50 = 0.87 uM	BX1	C19 H24 N4 O5	COc1cc(cc(....
327	2JAV	ic50 ~ 8 uM	5Z5	C17 H16 Cl N3 O2	Cc1c([nH]c....
328	5M53	ic50 = 0.62 uM	7GJ	C21 H26 N6 O2	CN(C)C(=O)....
329	2XK8	ic50 = 2.4 uM	5R1	C21 H21 N3 O6	COc1cc(ccc....
330	2WQO	-	VGK	C21 H20 N2 O5	COc1cc(cc(....
331	2XKE	ic50 = 4.2 uM	WI2	C17 H20 N4 O3	COc1cccc(c....
332	2XNN	-	430	C21 H16 F3 N3 O2 S	C[C@H](c1c....
333	2XK7	ic50 = 1.5 uM	30E	C21 H28 N4 O5	CC[C@H]1C[....
334	1Z5M	ic50 = 30 nM	LI8	C23 H31 Br N8 O3	CC(C)(C(=O....
335	5HKM	ic50 = 0.013 uM	61Y	C16 H15 N7	CCc1cc(nc(....
336	3QD0	ic50 = 0.00000001 M	3Q4	C24 H26 N8 O	C[C@@H]1CC....
337	3ORZ	-	BI4	C27 H26 N4 O2	C[N@]1CCC[....
338	5LVN	Kd = 20 uM	ADN	C10 H13 N5 O4	c1nc(c2c(n....
339	2XCH	ic50 = 374 nM	CKG	C22 H25 N7 O	c1c2c(nc(n....
340	4AW0	-	MJF	C18 H15 Cl O5	c1ccc(cc1)....
341	3OTU	-	BI4	C27 H26 N4 O2	C[N@]1CCC[....
342	3QCX	ic50 = 0.00000001 M	3Q2	C16 H19 N7 O	C[C@@H]1CO....
343	1UU3	ic50 = 0.75 uM	LY4	C28 H28 N4 O3	CN(C)C[C@@....
344	5LVL	Kd = 1.25 uM	537	C14 H8 N2 O	c1ccc2c(c1....
345	3QC4	ic50 = 0.002 uM	MP7	C28 H22 F2 N4 O4	c1ccc(cc1)....
346	3QCY	ic50 = 0.00000001 M	3Q3	C22 H22 N8 O2	c1ccc(cc1)....
347	1UU8	ic50 = 9 uM	BI1	C25 H24 N4 O2	CN(C)CCCn1....
348	4CT1	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
349	4A07	-	AZ7	C17 H13 Cl3 N2 O2	c1cc(ccc1[....
350	2X39	ic50 = 30 nM	X39	C19 H21 Cl N6 O	c1cc(ccc1C....
351	3E87	-	GLY ARG PRO ARG THR THR SER PHE ALA GLU	n/a	n/a
352	4QNA	ic50 = 0.023 uM	X11	C9 H9 N5 O	c1ccc(c(c1....
353	4QMO	ic50 = 0.019 uM	34L	C13 H8 N4 O S	c1cc2c(c3c....
354	4QMW	ic50 = 0.086 uM	KS1	C17 H17 N7	c1c[nH]c2c....
355	3A7H	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
356	4QML	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
357	4QO9	ic50 = 0.16 uM	627	C26 H30 N6 O3	CN1CCN(CC1....
358	4QMQ	ic50 = 0.26 uM	34U	C24 H27 N5 O2	COCCOc1ccc....
359	4EL9	-	AFE	C21 H20 O10	C[C@H]1[C@....
360	5D9L	ic50 = 0.024 uM	583	C15 H12 N2 O2	c1cc(ccc1c....
361	2XK9	ic50 = 0.03 nM	XK9	C18 H17 N7 O4	C/C(=NNC(=....
362	2YCS	ic50 = 1.36 nM	NXP	C18 H18 N6 O	C/C(=NNC(=....
363	2WTI	ic50 = 0.092 uM	WTI	C18 H15 N3 O3 S	c1cc(ccc1c....
364	2YIR	ic50 = 0.17 nM	YIR	C20 H19 N7 O3	[H]/N=C(N)....
365	2XBJ	ic50 = 0.86 uM	XBJ	C23 H27 F N4 O4	CC(C)([C@@....
366	2XM9	ic50 = 0.009 uM	LWH	C21 H20 N6 O	c1ccc2c(c1....
367	2YIQ	ic50 = 12.67 nM	YIQ	C20 H19 N7 O	C/C(=NNC(=....
368	2CN5	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
369	3HZT	-	J60	C22 H27 Cl N4 O2	CCN(CC)CCN....
370	4FG8	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
371	5L2S	-	6ZV	C27 H32 F2 N8	CCN1CCN(CC....
372	4AUA	ic50 = 7.2 uM	4AU	C12 H9 N3 O	c1ccc2c(c1....
373	5K00	ic50 = 7.1 nM	6PV	C32 H34 N6 O4	COc1cccc(c....
374	5MAG	-	7KC	C25 H30 N8 O S	Cc1nc2ccsc....
375	5IHC	ic50 = 0.013 uM	6BB	C20 H21 F N4 O	c1ccc(c(c1....
376	6BUU	-	GLY ARG PRO ARG THR THR ZXW PHE ALA GLU	n/a	n/a
377	3QKM	ic50 = 0.038 uM	SM9	C31 H43 N5 O4 S	CCOCCN(C[C....
378	3CQU	ic50 = 151 nM	CQU	C15 H13 N7	Cc1[nH]c(n....
379	2WEI	ic50 = 3.4 nM	VGG	C17 H21 N5	Cc1cccc(c1....
380	3C0G	-	3AM	C10 H14 N5 O7 P	c1nc(c2c(n....
381	3MFR	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
382	4OTI	ic50 = 43 nM	MI1	C16 H20 N6 O	C[C@@H]1CC....
383	3OFM	-	4B0	C9 H7 Br4 N3 O	C(Cn1c2c(c....
384	5YF9	-	NIO	C6 H5 N O2	c1cc(cnc1)....
385	5ONI	-	9YE	C23 H25 N O3	CC(C)n1c2c....
386	3WF7	ic50 = 206 nM	FS9	C18 H17 F3 N6 O	c1cc(cc(c1....
387	4L3J	-	5FI	C19 H21 F3 N6	CCc1cncnc1....
388	3WF6	ic50 = 33 nM	FZ9	C18 H16 N6	c1ccc2c(c1....
389	4AU8	ic50 = 551 nM	Z3R	C11 H8 N2 O2 S3	c1ccc2c(c1....
390	6B16	Ki = 32 nM	C7Y	C19 H20 N8	C[C@@H](c1....
391	5DFP	Ki = 22 nM	59U	C28 H32 Cl N7 O	CCN1c2c(cn....
392	3FXZ	ic50 = 130 nM	FLL	C30 H18 Cl F N5 O4 Ru	c1ccc(cc1)....
393	5IME	Ki = 4.6 nM	6BZ	C22 H22 Cl N7 O2	CC1=NC=CN(....
394	4ZY6	Ki = 5 nM	4T6	C18 H17 Cl N8	c1cc2c(c(c....
395	3Q53	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
396	4EQC	ic50 = 0.008 uM	XR1	C29 H28 Cl N7 O S	CCN1c2c(cn....
397	5JZJ	-	AN2	C10 H16 N6 O9 P2	c1nc(c2c(n....
398	5AX9	ic50 = 8 nM	4KT	C24 H24 N4 O3	COc1ccc(cc....
399	2J7T	-	274	C28 H30 Cl N5 O4 S	Cc1c([nH]c....
400	4JQE	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
401	4MWH	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
402	4LFI	-	GNP	C10 H17 N6 O13 P3	c1nc2c(n1[....
403	3GGF	-	GVD	C22 H19 N7	c1ccc2c(c1....
404	4U44	ic50 = 0.008 uM	3D9	C17 H13 N5	c1ccc(cc1)....
405	3DAK	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....
406	1QL6	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
407	1PHK	-	ATP	C10 H16 N5 O13 P3	c1nc(c2c(n....
408	3M2W	ic50 < 0.003 uM	L8I	C23 H21 F N4 O	CN1CC2(C1)....
409	3BHY	-	7CP	C18 H18 Cl2 N4 O	Cn1c2c(ccc....
410	2J90	-	IZA	C18 H16 F N3 O	CC(C)(C)c1....
411	5VJA	-	DUK	C14 H12 Cl N5 O2 S	C[C@H](C(=....
412	5A6N	ic50 = 2.1 uM	U7E	C7 H7 N5 O2 S	c1cc(cc(c1....
413	6CMJ	ic50 = 5 nM	F6J	C24 H22 N2 O2	CC(C)Cc1cc....
414	2VN9	-	GVD	C22 H19 N7	c1ccc2c(c1....
415	4EJN	ic50 = 0.005 uM	0R4	C33 H26 F N7 O2	CC(=O)Nc1c....
416	4WNO	ic50 = 160 nM	3RF	C20 H19 N7	c1ccc2c(c1....
417	4WNP	ic50 = 8 nM	3RJ	C22 H20 N8	c1ccc2c(c1....
418	5CI7	ic50 = 120 nM	51W	C18 H24 I N7 O	c1cc(cc(c1....
419	2V7O	-	DRN	C25 H23 N5 O2 S	[H]/N=C(/N....
420	3AQV	-	TAK	C24 H25 N5 O	c1cc(ccc1c....

Polypharmacology

Similar Ligands

Ligand no: 1; Ligand: 8QH; Similar ligands found: 2

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	8QH	1	1
2	KC5	0.43617	0.957447

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

Pocket No.: 1; Query (leader) PDB : 3PE2; Ligand: E1B; Similar sites found with APoc: 7

This union binding pocket(no: 1) in the query (biounit: 3pe2.bio1) has 72 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	5DBX	ANP	30.5638
2	4IZY	1J2	44.2136
3	6FYV	3NG	45.1039
4	5ZTN	CUR	46.8843
5	6A1G	9OL	48.0712
6	5Y86	HRM	48.6647
7	6FYL	3NG	48.9614

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