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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
4IZ0	2.22 Å	EC: 3.4.22.-	CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH 2,4 TRICHLORO-N-(5-METHYL-1,2-OXAZOL-3-YL)BENZENESULFONAMIDE	HEPATITIS C VIRUS	HCV NS5B TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.:	DISCOVERY OF A NOVEL SERIES OF NON-NUCLEOSIDE THUMB HCV NS5B POLYMERASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 23 2585 2013

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
2BI	A:601; A:602;	Valid; Valid;	none; none;	ic50 ~ 100 uM		341.598	C10 H7 Cl3 N2 O3 S	Cc1cc...

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: 2BI; Similar ligands found: 2

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	2BI	1	1
2	08D	0.431034	0.873016

Similar Ligands (3D)

Ligand no: 1; Ligand: 2BI; Similar ligands found: 51

No:	Ligand	Similarity coefficient
1	YTZ	0.9143
2	SFY	0.9113
3	O2Q	0.9056
4	JOT	0.8996
5	6XC	0.8991
6	0QR	0.8981
7	HS6	0.8949
8	2OH	0.8945
9	VJP	0.8897
10	4BH	0.8893
11	5V3	0.8883
12	1A6	0.8861
13	YKN	0.8855
14	F91	0.8775
15	AX8	0.8774
16	LLG	0.8747
17	BZM	0.8728
18	B2K	0.8721
19	CW6	0.8716
20	ASE	0.8715
21	12R	0.8714
22	0QV	0.8703
23	BC3	0.8701
24	STS	0.8699
25	YI0	0.8683
26	848	0.8681
27	2DT	0.8681
28	SE5	0.8669
29	XZ1	0.8664
30	1UA	0.8662
31	T07	0.8660
32	536	0.8655
33	OX3	0.8651
34	I0D	0.8639
35	KZ9	0.8634
36	BXS	0.8621
37	XDI	0.8610
38	CMP	0.8599
39	DE7	0.8598
40	Q5M	0.8591
41	AX5	0.8591
42	96Z	0.8575
43	1OH	0.8574
44	3IP	0.8557
45	TPM	0.8557
46	G50	0.8549
47	NBB	0.8529
48	GZV	0.8526
49	GVQ	0.8522
50	5V0	0.8513
51	TQL	0.8509

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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