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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
2DXS	2.2 Å	EC: 3.4.22.-	CRYSTAL STRUCTURE OF HCV NS5B RNA POLYMERASE COMPLEXED WITH A TETRACYCLIC INHIBITOR	HEPATITIS C VIRUS	HCV NS5B RNA POLYMERASE TRANSFERASE/TRANSFERASE INHIBITOR COMPLEX
Ref.:	DISCOVERY OF CONFORMATIONALLY CONSTRAINED TETRACYCLIC COMPOUNDS AS POTENT HEPATITIS C VIRUS NS5B RNA POLYMERASE INHIBITORS J.MED.CHEM. V. 49 6950 2006

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
JTP	A:1000; B:2000;	Valid; Valid;	none; none;	ic50 = 0.046 uM		446.538	C27 H30 N2 O4	CC(C)...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
4MIB	2.3 Å	EC: 3.4.22.-	HEPATITIS C VIRUS POLYMERASE NS5B GENOTYPE 1B (BK) IN COMPLE COMPOUND 48 (N-({(3S)-1-[6-TERT-BUTYL-5-METHOXY-8-(2-OXO-1,D IHYDROPYRIDIN-3-YL)QUINOLIN-3-YL]PYRROLIDIN-3-YL}METHYL) ME THANESULFONAMIDE)	HEPATITIS C VIRUS	POLYMERASE TRANSFERASE NS5B TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.:	DISCOVERY OF N-[4-[6-TERT-BUTYL-5-METHOXY-8-(6-METHOXY-2-OXO-1H-3-YL)-3-QUINOLYL]PHENYL]METHANESULFONAMIDE (RG7109) POTENT INHIBITOR OF THE HEPATITIS C VIRUS NS5B POLY J.MED.CHEM. V. 57 1914 2014

Members (107)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 10 families.
1	4JU6	ic50 = 0.67 uM	1O6	C24 H29 N O4	CC1CCC(CC1....
2	3UDL	-	KLI	C31 H26 F5 N5 O2	CN1CCN(CC1....
3	3CJ5	Kd = 0.46 uM	SX6	C22 H30 Br N3 O4	C[C@H]1C[C....
4	3SKA	ic50 = 0.017 uM	053	C21 H15 F3 N4 O3	c1cc2c(cc1....
5	2JC0	ic50 = 20 uM	699	C22 H22 F3 N O5 S	CC(C)C[C@]....
6	5PZK	-	2N5	C20 H21 F N2 O5 S	CC(C)Oc1cc....
7	2GIR	ic50 = 140 nM	NN3	C22 H27 N O3 S	CC1CCC(CC1....
8	3TYV	ic50 = 0.008 uM	HI3	C25 H20 F3 N3 O4 S	Cc1cc2c(cc....
9	3H2L	-	YAK	C23 H23 F N4 O6 S2	CS(=O)(=O)....
10	4IH7	Kd = 5.8 uM	1ER	C15 H17 N O	CC(C)(C)c1....
11	3CIZ	-	SX1	C7 H6 Br N O2	c1cc(c(cc1....
12	4J06	ic50 = 4.6 uM	1JG	C11 H7 Br Cl N O4 S2	c1cc(c(cc1....
13	3HKY	Kd = 2.3 nM	IX6	C30 H32 F N3 O6 S	Cc1c(nc(o1....
14	3PHE	ic50 = 0.016 uM	C9A	C30 H29 Cl F N3 O5 S	CN1CCN(CC1....
15	3CJ2	Kd = 14 uM	SX3	C14 H19 Br N2 O	C[C@@H]1C[....
16	4J08	ic50 = 0.22 uM	1JH	C20 H17 N O5 S	Cc1ccc(cc1....
17	3BSA	-	1PD	C21 H22 N6 O6 S2	CC(C)CCN1C....
18	3LKH	ic50 = 0.8 uM	LT6	C23 H29 F N2 O4	CCCCN(C)C(....
19	2D3Z	Ki = 0.23 uM	FIH	C18 H14 F N O4 S2	Cc1ccc(cc1....
20	3FQL	Kd = 0.071 uM	79Z	C22 H23 F N2 O5 S	CNC(=O)c1c....
21	3CJ4	Kd = 0.31 uM	SX5	C18 H23 Br N2 O4	C[C@@H]1C[....
22	4J0A	ic50 = 0.16 uM	1JL	C20 H17 N O5 S	Cc1ccc(cc1....
23	3GYN	ic50 = 0.047 uM	B42	C24 H34 N4 O6 S2	CC(C)CC[C@....
24	4MKB	ic50 = 3 nM	28V	C24 H27 N3 O4 S	CC(C)(C)c1....
25	4JVQ	ic50 = 0.63 uM	1ML	C32 H36 N2 O6	CC1CCC(CC1....
26	5PZL	-	8XV	C23 H21 F N4 O6 S	c1cc2c(cc1....
27	2I1R	ic50 = 9.7 uM	VXR	C18 H15 F N6 O2 S	CCc1ccc(o1....
28	2D41	Ki = 0.15 uM	SNH	C19 H17 N O5 S3	Cc1ccc(c(c....
29	2WCX	ic50 = 0.025 uM	VGC	C20 H21 N O2 S	Cn1c2cc(sc....
30	2HWH	ic50 = 2 uM	RNA	C16 H14 N2 O4 S2	Cc1ccc(cc1....
31	3H5U	ic50 = 0.003 uM	H5U	C24 H26 F N3 O6 S2	CC(C)(C)[C....
32	6MVQ	-	K4M	C27 H21 B F2 N4 O4	B(c1ccc(cc....
33	2DXS	ic50 = 0.046 uM	JTP	C27 H30 N2 O4	CC(C)(C(=O....
34	3D5M	ic50 < 0.01 uM	4MS	C24 H25 Cl F N3 O6 S2	CC(C)(C)[C....
35	2YOJ	ic50 = 5 nM	8Y6	C25 H14 F2 N4 O5	c1coc2c1c(....
36	4MIB	ic50 = 0.2 nM	28M	C25 H32 N4 O4 S	CC(C)(C)c1....
37	4JJS	-	1M9	C25 H28 F3 N O4	CC1CCC(CC1....
38	2D3U	Ki = 0.12 uM	CCT	C19 H14 N2 O4 S2	Cc1ccccc1S....
39	4JU7	ic50 = 0.67 uM	1O6	C24 H29 N O4	CC1CCC(CC1....
40	3H98	ic50 < 0.005 uM	B5P	C19 H22 N6 O6 S2	CC(C)CCN1c....
41	6W4G	ic50 = 11.1 uM	SL4	C23 H20 F N3 O4 S	CC(C)(C)[C....
42	4IH5	Kd = 78 uM	12R	C11 H10 N6	c1ccc(cc1)....
43	2HWI	ic50 = 3 uM	VRX	C18 H15 F N2 O4 S	CCc1ccc(o1....
44	4MKA	ic50 = 1 nM	2AY	C26 H26 N2 O6 S	CC(C)(C)c1....
45	3VQS	ic50 = 0.0178 uM	JT1	C28 H23 F7 N6 O4 S2	c1cc(ccc1C....
46	2BRK	-	CMF	C27 H30 N2 O4	c1ccc(cc1)....
47	3CDE	ic50 < 0.01 uM	N3H	C21 H23 N5 O6 S3	CC(C)CCN1C....
48	3CJ0	-	SX2	C9 H9 Br N2 O3	c1cc(ncc1B....
49	6MVK	-	K4J	C28 H23 B F2 N2 O6	B(c1ccc(cc....
50	3CVK	ic50 < 0.01 uM	N34	C21 H29 N5 O6 S2	CC(C)(C)CC....
51	4KAI	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
52	4JU3	ic50 = 0.085 uM	1O1	C21 H17 N O7 S	Cc1ccc(cc1....
53	4MK9	ic50 = 9 nM	28R	C24 H25 N3 O5 S	CC(C)(C)c1....
54	4KE5	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
55	3MF5	ic50 = 0.042 uM	HJZ	C24 H24 O2 S	CC1CCC(CC1....
56	4KB7	-	690	C29 H28 B F N2 O6 S	B1(c2ccccc....
57	5PZN	-	8XP	C27 H25 F N2 O3	CC(C)(C)NC....
58	4JJU	-	1MB	C21 H12 F5 N3 O2	c1cc(c(nc1....
59	1OS5	Kd = 0.14 uM	NH1	C29 H37 N O4 S	Cc1cc(c(cc....
60	3CO9	-	3MS	C20 H23 N5 O6 S2	CC(C)CCN1C....
61	5CZB	ic50 = 0.0257 uM	55W	C26 H26 N7 O4 P	Cc1ccc(c(c....
62	3CJ3	ic50 = 57 uM	SX4	C18 H18 Br Cl N2 O	c1ccc(c(c1....
63	3U4R	ic50 = 0.039 uM	08F	C27 H23 Cl N6 O6 S2	CS(=O)(=O)....
64	3GNW	Kd = 0.79 nM	XNC	C34 H32 F N3 O5 S	Cc1cccc(n1....
65	4MK8	ic50 = 1 nM	28Q	C25 H30 N2 O4 S	CC(C)(C)c1....
66	5TRK	-	7HH	C23 H19 Cl N2 O5	c1ccc(cc1)....
67	3HHK	ic50 = 6 nM	77Z	C23 H26 N4 O6 S	CC(C)CCN1c....
68	3UPI	ic50 = 6 nM	0C2	C25 H21 F2 N3 O5 S	C[C@@H]1CO....
69	3D28	ic50 = 1.4 uM	B34	C21 H20 N2 O4 S	CC(C)[C@H]....
70	4IZ0	ic50 ~ 100 uM	2BI	C10 H7 Cl3 N2 O3 S	Cc1cc(no1)....
71	2O5D	ic50 = 7 uM	VR1	C24 H19 F N4 O7 S2	CCc1ccc(o1....
72	3CWJ	ic50 < 0.01 uM	321	C22 H24 N4 O6 S3	CC(C)CCN1C....
73	3FQK	ic50 = 0.081 uM	79Z	C22 H23 F N2 O5 S	CNC(=O)c1c....
74	2WHO	ic50 = 0.02 uM	VGI	C20 H15 Br N2 O3	c1cc(cc(c1....
75	4EO6	Kd = 0.002 uM	0S2	C22 H31 N O3 S	CC1CCC(CC1....
76	4EO8	Kd = 0.007 uM	0S3	C21 H30 N2 O3 S	CC1CCC(CC1....
77	4TLR	ic50 = 0.003 uM	33H	C24 H33 N O5 S	C[C@H](C[C....
78	4J04	ic50 = 11 uM	1JF	C13 H7 Cl4 N O4 S	c1cc(c(cc1....
79	3G86	ic50 = 0.005 uM	T18	C25 H19 F2 N3 O6 S2	CS(=O)(=O)....
80	3QGF	-	46F	C24 H23 Cl F3 N5 O5 S	COc1ccc(cc....
81	2JC1	ic50 = 3.8 uM	698	C24 H30 N2 O5 S	CC(C)C[C@]....
82	4DRU	Kd = 2.4 nM	0LN	C32 H38 N4 O5 S	CN1CCCCN(S....
83	2GC8	ic50 = 3.1 uM	885	C12 H15 Cl N2 O4 S	Cc1cc(c(cc....
84	4IH6	Kd = 18 uM	1EP	C17 H24 N2 O2	CC(C)[C@H]....
85	1GX5	-	GTP	C10 H16 N5 O14 P3	c1nc2c(n1[....
86	3H59	-	H59	C26 H30 F N3 O6 S2	CCC(C)(C)[....
87	3Q0Z	-	23E	C38 H38 N4 O5	c1ccc2c(c1....
88	1NHU	Ki = 2.2 uM	153	C24 H18 Cl2 F3 N O3	c1ccc(cc1)....
89	1GX6	-	UTP	C9 H15 N2 O15 P3	C1=CN(C(=O....
90	3U4O	ic50 = 0.053 uM	08E	C20 H15 Cl N4 O3	c1cc2c(cc1....
91	3E51	ic50 = 0.014 uM	N35	C21 H28 N6 O6 S2	CC(C)CCN1C....
92	4JU4	ic50 = 0.34 uM	1O3	C19 H13 Br F N O5 S	c1ccc(cc1)....
93	2GIQ	ic50 = 131 nM	NN2	C21 H18 F N3 O4 S	c1ccc2c(c1....
94	2FVC	ic50 = 32 nM	888	C21 H21 N3 O4 S	CC(C)CCN1c....
95	3BR9	ic50 = 0.062 uM	DEY	C23 H25 N5 O6 S2	CC(C)CCN1C....
96	6MVP	-	K4S	C26 H24 B F N2 O6 S	B(c1ccc(cc....
97	5TRI	-	7HM	C22 H16 Cl N O4	c1ccc2c(c1....
98	3SKH	ic50 = 0.9 uM	058	C22 H15 Cl F N O2	c1ccc(cc1)....
99	1YVF	ic50 = 0.1 uM	PH7	C22 H16 Br N O4	c1ccc(cc1)....
100	2BRL	-	POO	C31 H39 N3 O3	C[N@]1CCC[....
101	2HAI	ic50 = 0.53 uM	PFI	C21 H27 F O4	CC(C)Oc1cc....
102	3FRZ	-	AG0	C29 H37 N5 O3	CCc1cc(cc(....
103	4J02	-	1JE	C16 H17 Cl2 N O3	CCC[C@]1(c....
104	3SKE	ic50 = 0.032 uM	054	C22 H14 F3 N5 O4 S	c1cc2c(cc1....
105	4KBI	-	1C0	C28 H25 B F2 N2 O6 S	B1(c2c(cc(....
106	3H5S	ic50 = 0.005 uM	H5S	C27 H30 F N3 O6 S2	Cc1cc(ccc1....
107	3UPH	ic50 = 15 nM	0C1	C24 H19 F2 N3 O5 S	CS(=O)(=O)....

70% Homology Family (120)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 3 families.
1	4WTM	-	C C	n/a	n/a
2	4WTK	-	CDP	C9 H15 N3 O11 P2	C1=CN(C(=O....
3	1YVX	ic50 = 8 uM	IPC	C22 H21 N O3 S	Cc1ccc(cc1....
4	1YVZ	ic50 = 4.4 uM	JPC	C21 H17 Cl2 N O3 S	CC(C)N(c1c....
5	4WTJ	-	A U C C	n/a	n/a
6	4WTL	-	U A C C	n/a	n/a
7	4JU6	ic50 = 0.67 uM	1O6	C24 H29 N O4	CC1CCC(CC1....
8	3UDL	-	KLI	C31 H26 F5 N5 O2	CN1CCN(CC1....
9	3CJ5	Kd = 0.46 uM	SX6	C22 H30 Br N3 O4	C[C@H]1C[C....
10	3SKA	ic50 = 0.017 uM	053	C21 H15 F3 N4 O3	c1cc2c(cc1....
11	2JC0	ic50 = 20 uM	699	C22 H22 F3 N O5 S	CC(C)C[C@]....
12	5PZK	-	2N5	C20 H21 F N2 O5 S	CC(C)Oc1cc....
13	2GIR	ic50 = 140 nM	NN3	C22 H27 N O3 S	CC1CCC(CC1....
14	3TYV	ic50 = 0.008 uM	HI3	C25 H20 F3 N3 O4 S	Cc1cc2c(cc....
15	3H2L	-	YAK	C23 H23 F N4 O6 S2	CS(=O)(=O)....
16	4IH7	Kd = 5.8 uM	1ER	C15 H17 N O	CC(C)(C)c1....
17	3CIZ	-	SX1	C7 H6 Br N O2	c1cc(c(cc1....
18	4J06	ic50 = 4.6 uM	1JG	C11 H7 Br Cl N O4 S2	c1cc(c(cc1....
19	3HKY	Kd = 2.3 nM	IX6	C30 H32 F N3 O6 S	Cc1c(nc(o1....
20	3PHE	ic50 = 0.016 uM	C9A	C30 H29 Cl F N3 O5 S	CN1CCN(CC1....
21	3CJ2	Kd = 14 uM	SX3	C14 H19 Br N2 O	C[C@@H]1C[....
22	4J08	ic50 = 0.22 uM	1JH	C20 H17 N O5 S	Cc1ccc(cc1....
23	3BSA	-	1PD	C21 H22 N6 O6 S2	CC(C)CCN1C....
24	3LKH	ic50 = 0.8 uM	LT6	C23 H29 F N2 O4	CCCCN(C)C(....
25	2D3Z	Ki = 0.23 uM	FIH	C18 H14 F N O4 S2	Cc1ccc(cc1....
26	3FQL	Kd = 0.071 uM	79Z	C22 H23 F N2 O5 S	CNC(=O)c1c....
27	3CJ4	Kd = 0.31 uM	SX5	C18 H23 Br N2 O4	C[C@@H]1C[....
28	4J0A	ic50 = 0.16 uM	1JL	C20 H17 N O5 S	Cc1ccc(cc1....
29	3GYN	ic50 = 0.047 uM	B42	C24 H34 N4 O6 S2	CC(C)CC[C@....
30	4MKB	ic50 = 3 nM	28V	C24 H27 N3 O4 S	CC(C)(C)c1....
31	4JVQ	ic50 = 0.63 uM	1ML	C32 H36 N2 O6	CC1CCC(CC1....
32	5PZL	-	8XV	C23 H21 F N4 O6 S	c1cc2c(cc1....
33	2I1R	ic50 = 9.7 uM	VXR	C18 H15 F N6 O2 S	CCc1ccc(o1....
34	2D41	Ki = 0.15 uM	SNH	C19 H17 N O5 S3	Cc1ccc(c(c....
35	2WCX	ic50 = 0.025 uM	VGC	C20 H21 N O2 S	Cn1c2cc(sc....
36	2HWH	ic50 = 2 uM	RNA	C16 H14 N2 O4 S2	Cc1ccc(cc1....
37	3H5U	ic50 = 0.003 uM	H5U	C24 H26 F N3 O6 S2	CC(C)(C)[C....
38	6MVQ	-	K4M	C27 H21 B F2 N4 O4	B(c1ccc(cc....
39	2DXS	ic50 = 0.046 uM	JTP	C27 H30 N2 O4	CC(C)(C(=O....
40	3D5M	ic50 < 0.01 uM	4MS	C24 H25 Cl F N3 O6 S2	CC(C)(C)[C....
41	2YOJ	ic50 = 5 nM	8Y6	C25 H14 F2 N4 O5	c1coc2c1c(....
42	4MIB	ic50 = 0.2 nM	28M	C25 H32 N4 O4 S	CC(C)(C)c1....
43	4JJS	-	1M9	C25 H28 F3 N O4	CC1CCC(CC1....
44	2D3U	Ki = 0.12 uM	CCT	C19 H14 N2 O4 S2	Cc1ccccc1S....
45	4JU7	ic50 = 0.67 uM	1O6	C24 H29 N O4	CC1CCC(CC1....
46	3H98	ic50 < 0.005 uM	B5P	C19 H22 N6 O6 S2	CC(C)CCN1c....
47	6W4G	ic50 = 11.1 uM	SL4	C23 H20 F N3 O4 S	CC(C)(C)[C....
48	4IH5	Kd = 78 uM	12R	C11 H10 N6	c1ccc(cc1)....
49	2HWI	ic50 = 3 uM	VRX	C18 H15 F N2 O4 S	CCc1ccc(o1....
50	4MKA	ic50 = 1 nM	2AY	C26 H26 N2 O6 S	CC(C)(C)c1....
51	3VQS	ic50 = 0.0178 uM	JT1	C28 H23 F7 N6 O4 S2	c1cc(ccc1C....
52	2BRK	-	CMF	C27 H30 N2 O4	c1ccc(cc1)....
53	3CDE	ic50 < 0.01 uM	N3H	C21 H23 N5 O6 S3	CC(C)CCN1C....
54	3CJ0	-	SX2	C9 H9 Br N2 O3	c1cc(ncc1B....
55	6MVK	-	K4J	C28 H23 B F2 N2 O6	B(c1ccc(cc....
56	3CVK	ic50 < 0.01 uM	N34	C21 H29 N5 O6 S2	CC(C)(C)CC....
57	4KAI	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
58	4JU3	ic50 = 0.085 uM	1O1	C21 H17 N O7 S	Cc1ccc(cc1....
59	4MK9	ic50 = 9 nM	28R	C24 H25 N3 O5 S	CC(C)(C)c1....
60	4KE5	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
61	3MF5	ic50 = 0.042 uM	HJZ	C24 H24 O2 S	CC1CCC(CC1....
62	4KB7	-	690	C29 H28 B F N2 O6 S	B1(c2ccccc....
63	5PZN	-	8XP	C27 H25 F N2 O3	CC(C)(C)NC....
64	4JJU	-	1MB	C21 H12 F5 N3 O2	c1cc(c(nc1....
65	1OS5	Kd = 0.14 uM	NH1	C29 H37 N O4 S	Cc1cc(c(cc....
66	3CO9	-	3MS	C20 H23 N5 O6 S2	CC(C)CCN1C....
67	5CZB	ic50 = 0.0257 uM	55W	C26 H26 N7 O4 P	Cc1ccc(c(c....
68	3CJ3	ic50 = 57 uM	SX4	C18 H18 Br Cl N2 O	c1ccc(c(c1....
69	3U4R	ic50 = 0.039 uM	08F	C27 H23 Cl N6 O6 S2	CS(=O)(=O)....
70	3GNW	Kd = 0.79 nM	XNC	C34 H32 F N3 O5 S	Cc1cccc(n1....
71	4MK8	ic50 = 1 nM	28Q	C25 H30 N2 O4 S	CC(C)(C)c1....
72	5TRK	-	7HH	C23 H19 Cl N2 O5	c1ccc(cc1)....
73	3HHK	ic50 = 6 nM	77Z	C23 H26 N4 O6 S	CC(C)CCN1c....
74	3UPI	ic50 = 6 nM	0C2	C25 H21 F2 N3 O5 S	C[C@@H]1CO....
75	3D28	ic50 = 1.4 uM	B34	C21 H20 N2 O4 S	CC(C)[C@H]....
76	4IZ0	ic50 ~ 100 uM	2BI	C10 H7 Cl3 N2 O3 S	Cc1cc(no1)....
77	2O5D	ic50 = 7 uM	VR1	C24 H19 F N4 O7 S2	CCc1ccc(o1....
78	3CWJ	ic50 < 0.01 uM	321	C22 H24 N4 O6 S3	CC(C)CCN1C....
79	3FQK	ic50 = 0.081 uM	79Z	C22 H23 F N2 O5 S	CNC(=O)c1c....
80	2WHO	ic50 = 0.02 uM	VGI	C20 H15 Br N2 O3	c1cc(cc(c1....
81	4EO6	Kd = 0.002 uM	0S2	C22 H31 N O3 S	CC1CCC(CC1....
82	4EO8	Kd = 0.007 uM	0S3	C21 H30 N2 O3 S	CC1CCC(CC1....
83	4TLR	ic50 = 0.003 uM	33H	C24 H33 N O5 S	C[C@H](C[C....
84	4J04	ic50 = 11 uM	1JF	C13 H7 Cl4 N O4 S	c1cc(c(cc1....
85	3G86	ic50 = 0.005 uM	T18	C25 H19 F2 N3 O6 S2	CS(=O)(=O)....
86	3QGF	-	46F	C24 H23 Cl F3 N5 O5 S	COc1ccc(cc....
87	2JC1	ic50 = 3.8 uM	698	C24 H30 N2 O5 S	CC(C)C[C@]....
88	4DRU	Kd = 2.4 nM	0LN	C32 H38 N4 O5 S	CN1CCCCN(S....
89	2GC8	ic50 = 3.1 uM	885	C12 H15 Cl N2 O4 S	Cc1cc(c(cc....
90	4IH6	Kd = 18 uM	1EP	C17 H24 N2 O2	CC(C)[C@H]....
91	1GX5	-	GTP	C10 H16 N5 O14 P3	c1nc2c(n1[....
92	3H59	-	H59	C26 H30 F N3 O6 S2	CCC(C)(C)[....
93	3Q0Z	-	23E	C38 H38 N4 O5	c1ccc2c(c1....
94	1NHU	Ki = 2.2 uM	153	C24 H18 Cl2 F3 N O3	c1ccc(cc1)....
95	1GX6	-	UTP	C9 H15 N2 O15 P3	C1=CN(C(=O....
96	3U4O	ic50 = 0.053 uM	08E	C20 H15 Cl N4 O3	c1cc2c(cc1....
97	3E51	ic50 = 0.014 uM	N35	C21 H28 N6 O6 S2	CC(C)CCN1C....
98	4JU4	ic50 = 0.34 uM	1O3	C19 H13 Br F N O5 S	c1ccc(cc1)....
99	2GIQ	ic50 = 131 nM	NN2	C21 H18 F N3 O4 S	c1ccc2c(c1....
100	2FVC	ic50 = 32 nM	888	C21 H21 N3 O4 S	CC(C)CCN1c....
101	3BR9	ic50 = 0.062 uM	DEY	C23 H25 N5 O6 S2	CC(C)CCN1C....
102	6MVP	-	K4S	C26 H24 B F N2 O6 S	B(c1ccc(cc....
103	5TRI	-	7HM	C22 H16 Cl N O4	c1ccc2c(c1....
104	3SKH	ic50 = 0.9 uM	058	C22 H15 Cl F N O2	c1ccc(cc1)....
105	1YVF	ic50 = 0.1 uM	PH7	C22 H16 Br N O4	c1ccc(cc1)....
106	2BRL	-	POO	C31 H39 N3 O3	C[N@]1CCC[....
107	2HAI	ic50 = 0.53 uM	PFI	C21 H27 F O4	CC(C)Oc1cc....
108	3FRZ	-	AG0	C29 H37 N5 O3	CCc1cc(cc(....
109	4J02	-	1JE	C16 H17 Cl2 N O3	CCC[C@]1(c....
110	3SKE	ic50 = 0.032 uM	054	C22 H14 F3 N5 O4 S	c1cc2c(cc1....
111	4KBI	-	1C0	C28 H25 B F2 N2 O6 S	B1(c2c(cc(....
112	3H5S	ic50 = 0.005 uM	H5S	C27 H30 F N3 O6 S2	Cc1cc(ccc1....
113	3UPH	ic50 = 15 nM	0C1	C24 H19 F2 N3 O5 S	CS(=O)(=O)....
114	4KHM	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
115	4KHR	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
116	3HKW	Kd = 80 nM	IX6	C30 H32 F N3 O6 S	Cc1c(nc(o1....
117	6MVO	-	K4P	C27 H23 B Cl F N2 O6 S	B1(c2c(cc(....
118	2XI3	-	GTP	C10 H16 N5 O14 P3	c1nc2c(n1[....
119	3QGI	-	33F	C29 H30 F6 N6 O6 S	CC[C@H](C)....
120	3QGH	-	63F	C28 H26 F6 N6 O6 S	c1cc(ccc1C....

50% Homology Family (120)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	4WTM	-	C C	n/a	n/a
2	4WTK	-	CDP	C9 H15 N3 O11 P2	C1=CN(C(=O....
3	1YVX	ic50 = 8 uM	IPC	C22 H21 N O3 S	Cc1ccc(cc1....
4	1YVZ	ic50 = 4.4 uM	JPC	C21 H17 Cl2 N O3 S	CC(C)N(c1c....
5	4WTJ	-	A U C C	n/a	n/a
6	4WTL	-	U A C C	n/a	n/a
7	4JU6	ic50 = 0.67 uM	1O6	C24 H29 N O4	CC1CCC(CC1....
8	3UDL	-	KLI	C31 H26 F5 N5 O2	CN1CCN(CC1....
9	3CJ5	Kd = 0.46 uM	SX6	C22 H30 Br N3 O4	C[C@H]1C[C....
10	3SKA	ic50 = 0.017 uM	053	C21 H15 F3 N4 O3	c1cc2c(cc1....
11	2JC0	ic50 = 20 uM	699	C22 H22 F3 N O5 S	CC(C)C[C@]....
12	5PZK	-	2N5	C20 H21 F N2 O5 S	CC(C)Oc1cc....
13	2GIR	ic50 = 140 nM	NN3	C22 H27 N O3 S	CC1CCC(CC1....
14	3TYV	ic50 = 0.008 uM	HI3	C25 H20 F3 N3 O4 S	Cc1cc2c(cc....
15	3H2L	-	YAK	C23 H23 F N4 O6 S2	CS(=O)(=O)....
16	4IH7	Kd = 5.8 uM	1ER	C15 H17 N O	CC(C)(C)c1....
17	3CIZ	-	SX1	C7 H6 Br N O2	c1cc(c(cc1....
18	4J06	ic50 = 4.6 uM	1JG	C11 H7 Br Cl N O4 S2	c1cc(c(cc1....
19	3HKY	Kd = 2.3 nM	IX6	C30 H32 F N3 O6 S	Cc1c(nc(o1....
20	3PHE	ic50 = 0.016 uM	C9A	C30 H29 Cl F N3 O5 S	CN1CCN(CC1....
21	3CJ2	Kd = 14 uM	SX3	C14 H19 Br N2 O	C[C@@H]1C[....
22	4J08	ic50 = 0.22 uM	1JH	C20 H17 N O5 S	Cc1ccc(cc1....
23	3BSA	-	1PD	C21 H22 N6 O6 S2	CC(C)CCN1C....
24	3LKH	ic50 = 0.8 uM	LT6	C23 H29 F N2 O4	CCCCN(C)C(....
25	2D3Z	Ki = 0.23 uM	FIH	C18 H14 F N O4 S2	Cc1ccc(cc1....
26	3FQL	Kd = 0.071 uM	79Z	C22 H23 F N2 O5 S	CNC(=O)c1c....
27	3CJ4	Kd = 0.31 uM	SX5	C18 H23 Br N2 O4	C[C@@H]1C[....
28	4J0A	ic50 = 0.16 uM	1JL	C20 H17 N O5 S	Cc1ccc(cc1....
29	3GYN	ic50 = 0.047 uM	B42	C24 H34 N4 O6 S2	CC(C)CC[C@....
30	4MKB	ic50 = 3 nM	28V	C24 H27 N3 O4 S	CC(C)(C)c1....
31	4JVQ	ic50 = 0.63 uM	1ML	C32 H36 N2 O6	CC1CCC(CC1....
32	5PZL	-	8XV	C23 H21 F N4 O6 S	c1cc2c(cc1....
33	2I1R	ic50 = 9.7 uM	VXR	C18 H15 F N6 O2 S	CCc1ccc(o1....
34	2D41	Ki = 0.15 uM	SNH	C19 H17 N O5 S3	Cc1ccc(c(c....
35	2WCX	ic50 = 0.025 uM	VGC	C20 H21 N O2 S	Cn1c2cc(sc....
36	2HWH	ic50 = 2 uM	RNA	C16 H14 N2 O4 S2	Cc1ccc(cc1....
37	3H5U	ic50 = 0.003 uM	H5U	C24 H26 F N3 O6 S2	CC(C)(C)[C....
38	6MVQ	-	K4M	C27 H21 B F2 N4 O4	B(c1ccc(cc....
39	2DXS	ic50 = 0.046 uM	JTP	C27 H30 N2 O4	CC(C)(C(=O....
40	3D5M	ic50 < 0.01 uM	4MS	C24 H25 Cl F N3 O6 S2	CC(C)(C)[C....
41	2YOJ	ic50 = 5 nM	8Y6	C25 H14 F2 N4 O5	c1coc2c1c(....
42	4MIB	ic50 = 0.2 nM	28M	C25 H32 N4 O4 S	CC(C)(C)c1....
43	4JJS	-	1M9	C25 H28 F3 N O4	CC1CCC(CC1....
44	2D3U	Ki = 0.12 uM	CCT	C19 H14 N2 O4 S2	Cc1ccccc1S....
45	4JU7	ic50 = 0.67 uM	1O6	C24 H29 N O4	CC1CCC(CC1....
46	3H98	ic50 < 0.005 uM	B5P	C19 H22 N6 O6 S2	CC(C)CCN1c....
47	6W4G	ic50 = 11.1 uM	SL4	C23 H20 F N3 O4 S	CC(C)(C)[C....
48	4IH5	Kd = 78 uM	12R	C11 H10 N6	c1ccc(cc1)....
49	2HWI	ic50 = 3 uM	VRX	C18 H15 F N2 O4 S	CCc1ccc(o1....
50	4MKA	ic50 = 1 nM	2AY	C26 H26 N2 O6 S	CC(C)(C)c1....
51	3VQS	ic50 = 0.0178 uM	JT1	C28 H23 F7 N6 O4 S2	c1cc(ccc1C....
52	2BRK	-	CMF	C27 H30 N2 O4	c1ccc(cc1)....
53	3CDE	ic50 < 0.01 uM	N3H	C21 H23 N5 O6 S3	CC(C)CCN1C....
54	3CJ0	-	SX2	C9 H9 Br N2 O3	c1cc(ncc1B....
55	6MVK	-	K4J	C28 H23 B F2 N2 O6	B(c1ccc(cc....
56	3CVK	ic50 < 0.01 uM	N34	C21 H29 N5 O6 S2	CC(C)(C)CC....
57	4KAI	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
58	4JU3	ic50 = 0.085 uM	1O1	C21 H17 N O7 S	Cc1ccc(cc1....
59	4MK9	ic50 = 9 nM	28R	C24 H25 N3 O5 S	CC(C)(C)c1....
60	4KE5	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
61	3MF5	ic50 = 0.042 uM	HJZ	C24 H24 O2 S	CC1CCC(CC1....
62	4KB7	-	690	C29 H28 B F N2 O6 S	B1(c2ccccc....
63	5PZN	-	8XP	C27 H25 F N2 O3	CC(C)(C)NC....
64	4JJU	-	1MB	C21 H12 F5 N3 O2	c1cc(c(nc1....
65	1OS5	Kd = 0.14 uM	NH1	C29 H37 N O4 S	Cc1cc(c(cc....
66	3CO9	-	3MS	C20 H23 N5 O6 S2	CC(C)CCN1C....
67	5CZB	ic50 = 0.0257 uM	55W	C26 H26 N7 O4 P	Cc1ccc(c(c....
68	3CJ3	ic50 = 57 uM	SX4	C18 H18 Br Cl N2 O	c1ccc(c(c1....
69	3U4R	ic50 = 0.039 uM	08F	C27 H23 Cl N6 O6 S2	CS(=O)(=O)....
70	3GNW	Kd = 0.79 nM	XNC	C34 H32 F N3 O5 S	Cc1cccc(n1....
71	4MK8	ic50 = 1 nM	28Q	C25 H30 N2 O4 S	CC(C)(C)c1....
72	5TRK	-	7HH	C23 H19 Cl N2 O5	c1ccc(cc1)....
73	3HHK	ic50 = 6 nM	77Z	C23 H26 N4 O6 S	CC(C)CCN1c....
74	3UPI	ic50 = 6 nM	0C2	C25 H21 F2 N3 O5 S	C[C@@H]1CO....
75	3D28	ic50 = 1.4 uM	B34	C21 H20 N2 O4 S	CC(C)[C@H]....
76	4IZ0	ic50 ~ 100 uM	2BI	C10 H7 Cl3 N2 O3 S	Cc1cc(no1)....
77	2O5D	ic50 = 7 uM	VR1	C24 H19 F N4 O7 S2	CCc1ccc(o1....
78	3CWJ	ic50 < 0.01 uM	321	C22 H24 N4 O6 S3	CC(C)CCN1C....
79	3FQK	ic50 = 0.081 uM	79Z	C22 H23 F N2 O5 S	CNC(=O)c1c....
80	2WHO	ic50 = 0.02 uM	VGI	C20 H15 Br N2 O3	c1cc(cc(c1....
81	4EO6	Kd = 0.002 uM	0S2	C22 H31 N O3 S	CC1CCC(CC1....
82	4EO8	Kd = 0.007 uM	0S3	C21 H30 N2 O3 S	CC1CCC(CC1....
83	4TLR	ic50 = 0.003 uM	33H	C24 H33 N O5 S	C[C@H](C[C....
84	4J04	ic50 = 11 uM	1JF	C13 H7 Cl4 N O4 S	c1cc(c(cc1....
85	3G86	ic50 = 0.005 uM	T18	C25 H19 F2 N3 O6 S2	CS(=O)(=O)....
86	3QGF	-	46F	C24 H23 Cl F3 N5 O5 S	COc1ccc(cc....
87	2JC1	ic50 = 3.8 uM	698	C24 H30 N2 O5 S	CC(C)C[C@]....
88	4DRU	Kd = 2.4 nM	0LN	C32 H38 N4 O5 S	CN1CCCCN(S....
89	2GC8	ic50 = 3.1 uM	885	C12 H15 Cl N2 O4 S	Cc1cc(c(cc....
90	4IH6	Kd = 18 uM	1EP	C17 H24 N2 O2	CC(C)[C@H]....
91	1GX5	-	GTP	C10 H16 N5 O14 P3	c1nc2c(n1[....
92	3H59	-	H59	C26 H30 F N3 O6 S2	CCC(C)(C)[....
93	3Q0Z	-	23E	C38 H38 N4 O5	c1ccc2c(c1....
94	1NHU	Ki = 2.2 uM	153	C24 H18 Cl2 F3 N O3	c1ccc(cc1)....
95	1GX6	-	UTP	C9 H15 N2 O15 P3	C1=CN(C(=O....
96	3U4O	ic50 = 0.053 uM	08E	C20 H15 Cl N4 O3	c1cc2c(cc1....
97	3E51	ic50 = 0.014 uM	N35	C21 H28 N6 O6 S2	CC(C)CCN1C....
98	4JU4	ic50 = 0.34 uM	1O3	C19 H13 Br F N O5 S	c1ccc(cc1)....
99	2GIQ	ic50 = 131 nM	NN2	C21 H18 F N3 O4 S	c1ccc2c(c1....
100	2FVC	ic50 = 32 nM	888	C21 H21 N3 O4 S	CC(C)CCN1c....
101	3BR9	ic50 = 0.062 uM	DEY	C23 H25 N5 O6 S2	CC(C)CCN1C....
102	6MVP	-	K4S	C26 H24 B F N2 O6 S	B(c1ccc(cc....
103	5TRI	-	7HM	C22 H16 Cl N O4	c1ccc2c(c1....
104	3SKH	ic50 = 0.9 uM	058	C22 H15 Cl F N O2	c1ccc(cc1)....
105	1YVF	ic50 = 0.1 uM	PH7	C22 H16 Br N O4	c1ccc(cc1)....
106	2BRL	-	POO	C31 H39 N3 O3	C[N@]1CCC[....
107	2HAI	ic50 = 0.53 uM	PFI	C21 H27 F O4	CC(C)Oc1cc....
108	3FRZ	-	AG0	C29 H37 N5 O3	CCc1cc(cc(....
109	4J02	-	1JE	C16 H17 Cl2 N O3	CCC[C@]1(c....
110	3SKE	ic50 = 0.032 uM	054	C22 H14 F3 N5 O4 S	c1cc2c(cc1....
111	4KBI	-	1C0	C28 H25 B F2 N2 O6 S	B1(c2c(cc(....
112	3H5S	ic50 = 0.005 uM	H5S	C27 H30 F N3 O6 S2	Cc1cc(ccc1....
113	3UPH	ic50 = 15 nM	0C1	C24 H19 F2 N3 O5 S	CS(=O)(=O)....
114	4KHM	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
115	4KHR	-	1PV	C27 H25 B F2 N2 O6 S	B(c1ccc(cc....
116	3HKW	Kd = 80 nM	IX6	C30 H32 F N3 O6 S	Cc1c(nc(o1....
117	6MVO	-	K4P	C27 H23 B Cl F N2 O6 S	B1(c2c(cc(....
118	2XI3	-	GTP	C10 H16 N5 O14 P3	c1nc2c(n1[....
119	3QGI	-	33F	C29 H30 F6 N6 O6 S	CC[C@H](C)....
120	3QGH	-	63F	C28 H26 F6 N6 O6 S	c1cc(ccc1C....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: JTP; Similar ligands found: 1

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	JTP	1	1

Similar Ligands (3D)

Ligand no: 1; Ligand: JTP; 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 : 4MIB; Ligand: 28M; 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: 4mib.bio2) has 65 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 4MIB; Ligand: 28M; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 2) in the query (biounit: 4mib.bio1) has 79 residues
No:	Leader PDB	Ligand	Sequence Similarity

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