Receptor
PDB id Resolution Class Description Source Keywords
4NWL 2.2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXE BMS-650032 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(4C HLORO-4-METHOXY-1-ISOQUINOLINYL)O XY)-N-((1R,2S)-1- (( CYCLOPROPYLSULFONYL)CARBAMOYL)-2-VINYLC YCLOPROPYL)-L-PRO HEPATITIS C VIRUS HYDROLASE/HYDROLASE INHIBITOR SERINE PROTEASE HYDROLASE-HYINHIBITOR COMPLEX
Ref.: DISCOVERY AND EARLY CLINICAL EVALUATION OF BMS-6053 POTENT AND ORALLY EFFICACIOUS TRIPEPTIDIC ACYLSULFO NS3 PROTEASE INHIBITOR FOR THE TREATMENT OF HEPATIT VIRUS INFECTION. J.MED.CHEM. V. 57 1708 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:302;
B:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
2R9 B:301;
A:301;
 Valid;
Valid;
 none;
none;
 submit data
748.286 C35 H46 Cl N5 O9 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BQK 1.97 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXE TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 18) HEPATITIS C VIRUS SERINE PROTEASE VIRAL PROTEIN HYDROLASE
Ref.: POTENT INHIBITORS OF HEPATITIS C VIRUS NS3 PROTEASE EMPLOYMENT OF A DIFLUOROMETHYL GROUP AS A HYDROGEN-DONOR. ACS MED CHEM LETT V. 9 143 2018
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
2 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
3 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
4 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
5 7D5L ic50 = 4.8 nM GXO C40 H51 F4 N5 O9 S CC[C@@H]1C....
70% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EQR - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
2 5ETX - 5RS C36 H52 N6 O9 S CCc1c(nc2c....
3 5VP9 Ki = 1.03 nM 9H7 C38 H46 N6 O8 S2 CC(C)(C)OC....
4 4WF8 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
5 3SU2 Ki = 44.8 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
6 5EQS - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
7 3RC5 - ACE GLN GLU ARG GLU VAL PRO CYS n/a n/a
8 3M5M - ACE PHE ASP GLU MET GLU GLU CYS n/a n/a
9 6NZV - L9J C40 H54 F2 N6 O9 S CC[C@@H]1[....
10 6PIZ Ki = 27.9 nM ON4 C37 H48 N6 O9 S Cc1c(nc2cc....
11 6PJ2 Ki = 81 nM OM7 C40 H55 N7 O9 S CC[C@H](C)....
12 6PIW Ki = 12.7 nM OLV C39 H52 N6 O9 S Cc1c(nc2cc....
13 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
14 6UE3 Ki = 52 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
15 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
16 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
17 5EPN Kd = 2.2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
18 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
19 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
20 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
21 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
22 6PIX Ki = 931 nM OLY C40 H55 N7 O10 S Cc1c(nc2c(....
23 6PJ0 Ki = 21.7 nM OMV C40 H54 N6 O9 S CCC1(CCCC1....
24 6PIU Ki = 9.68 nM OL7 C42 H57 N7 O10 S Cc1c(nc2cc....
25 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
26 6PIY Ki = 46.4 nM OMS C38 H50 N6 O9 S Cc1c(nc2cc....
27 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
28 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
29 6PIV Ki = 2.3 nM OLJ C39 H50 N6 O9 S Cc1c(nc2cc....
30 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
31 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
32 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
33 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
34 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
35 6PJ1 Ki = 16 nM GKM C39 H52 N6 O9 S Cc1c(nc2cc....
36 5EQQ Kd = 6.7 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
37 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
38 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
39 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
40 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
41 6NZT - L9P C40 H52 F4 N6 O9 S CC[C@@H]1[....
42 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
43 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
44 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
45 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
46 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
47 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
48 7D5L ic50 = 4.8 nM GXO C40 H51 F4 N5 O9 S CC[C@@H]1C....
50% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5EQR - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
2 5ETX - 5RS C36 H52 N6 O9 S CCc1c(nc2c....
3 5VP9 Ki = 1.03 nM 9H7 C38 H46 N6 O8 S2 CC(C)(C)OC....
4 4WF8 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
5 3SU2 Ki = 44.8 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
6 5EQS - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
7 3RC5 - ACE GLN GLU ARG GLU VAL PRO CYS n/a n/a
8 3M5M - ACE PHE ASP GLU MET GLU GLU CYS n/a n/a
9 6NZV - L9J C40 H54 F2 N6 O9 S CC[C@@H]1[....
10 6PIZ Ki = 27.9 nM ON4 C37 H48 N6 O9 S Cc1c(nc2cc....
11 6PJ2 Ki = 81 nM OM7 C40 H55 N7 O9 S CC[C@H](C)....
12 6PIW Ki = 12.7 nM OLV C39 H52 N6 O9 S Cc1c(nc2cc....
13 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
14 6UE3 Ki = 52 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
15 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
16 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
17 5EPN Kd = 2.2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
18 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
19 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
20 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
21 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
22 6PIX Ki = 931 nM OLY C40 H55 N7 O10 S Cc1c(nc2c(....
23 6PJ0 Ki = 21.7 nM OMV C40 H54 N6 O9 S CCC1(CCCC1....
24 6PIU Ki = 9.68 nM OL7 C42 H57 N7 O10 S Cc1c(nc2cc....
25 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
26 6PIY Ki = 46.4 nM OMS C38 H50 N6 O9 S Cc1c(nc2cc....
27 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
28 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
29 6PIV Ki = 2.3 nM OLJ C39 H50 N6 O9 S Cc1c(nc2cc....
30 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
31 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
32 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
33 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
34 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
35 6PJ1 Ki = 16 nM GKM C39 H52 N6 O9 S Cc1c(nc2cc....
36 5EQQ Kd = 6.7 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
37 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
38 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
39 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
40 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
41 6NZT - L9P C40 H52 F4 N6 O9 S CC[C@@H]1[....
42 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
43 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
44 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
45 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
46 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
47 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
48 7D5L ic50 = 4.8 nM GXO C40 H51 F4 N5 O9 S CC[C@@H]1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2R9; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 2R9 1 1
2 Z1E 0.804878 0.967033
3 2R8 0.676692 0.955556
4 5RS 0.517241 0.884211
5 FHD 0.447205 0.918367
6 FH1 0.440252 0.905263
7 FH4 0.434783 0.905263
Similar Ligands (3D)
Ligand no: 1; Ligand: 2R9; Similar ligands found: 3
No: Ligand Similarity coefficient
1 SU3 0.8651
2 SUE 0.8622
3 GXO 0.8592
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BQK; Ligand: Z1E; 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: 6bqk.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6BQK; Ligand: Z1E; 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: 6bqk.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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