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Receptor
PDB id Resolution Class Description Source Keywords
4INB 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF HIV-1 CAPSID I WITH BENZODIAZEPINE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 STRUCTURAL PROTEIN CAPSID VIRAL PROTEIN VIRAL PROTEIN-VIRPROTEIN INHIBITOR COMPLEX
Ref.: MONITORING BINDING OF HIV-1 CAPSID ASSEMBLY INHIBIT (19) F LIGAND-AND (15) N PROTEIN-BASED NMR AND X-RA CRYSTALLOGRAPHY: EARLY HIT VALIDATION OF A BENZODIA SERIES. CHEMMEDCHEM V. 8 405 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1F6 A:201;
Valid;
none;
ic50 = 0.89 uM
419.397 C21 H20 F3 N3 O3 CN1c2...
NA A:202;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4INB 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF HIV-1 CAPSID I WITH BENZODIAZEPINE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 STRUCTURAL PROTEIN CAPSID VIRAL PROTEIN VIRAL PROTEIN-VIRPROTEIN INHIBITOR COMPLEX
Ref.: MONITORING BINDING OF HIV-1 CAPSID ASSEMBLY INHIBIT (19) F LIGAND-AND (15) N PROTEIN-BASED NMR AND X-RA CRYSTALLOGRAPHY: EARLY HIT VALIDATION OF A BENZODIA SERIES. CHEMMEDCHEM V. 8 405 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4J93 - 1JR C16 H12 N4 O c1ccc(cc1)....
2 4E92 - 0OG C30 H25 N5 O5 CCc1cc(n(n....
3 4E91 - 0OF C29 H22 F3 N3 O3 CCN1c2ccc(....
4 4NX4 - JPR C18 H24 Cl N3 O2 S Cc1ccc(cc1....
5 4INB ic50 = 0.89 uM 1F6 C21 H20 F3 N3 O3 CN1c2ccc(c....
6 2XDE Kd = 3.42 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4J93 - 1JR C16 H12 N4 O c1ccc(cc1)....
2 4E92 - 0OG C30 H25 N5 O5 CCc1cc(n(n....
3 4E91 - 0OF C29 H22 F3 N3 O3 CCN1c2ccc(....
4 4NX4 - JPR C18 H24 Cl N3 O2 S Cc1ccc(cc1....
5 4INB ic50 = 0.89 uM 1F6 C21 H20 F3 N3 O3 CN1c2ccc(c....
6 2XDE Kd = 3.42 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4QNB Kd = 0.26 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
2 5HGM - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
3 6H09 - IHP C6 H18 O24 P6 C1(C(C(C(C....
4 4XRQ Kd = 0.086 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
5 6ES8 - IHP C6 H18 O24 P6 C1(C(C(C(C....
6 5HGP - BHC C12 H6 O12 c1(c(c(c(c....
7 4U0E Kd = 0.12 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
8 4U0F Kd = 1.2 uM 3A8 C17 H13 N3 O2 c1ccc(cc1)....
9 6BHS - IHP C6 H18 O24 P6 C1(C(C(C(C....
10 4J93 - 1JR C16 H12 N4 O c1ccc(cc1)....
11 4E92 - 0OG C30 H25 N5 O5 CCc1cc(n(n....
12 4E91 - 0OF C29 H22 F3 N3 O3 CCN1c2ccc(....
13 4NX4 - JPR C18 H24 Cl N3 O2 S Cc1ccc(cc1....
14 4INB ic50 = 0.89 uM 1F6 C21 H20 F3 N3 O3 CN1c2ccc(c....
15 2XDE Kd = 3.42 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1F6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1F6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4INB; Ligand: 1F6; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 4inb.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1DTL BEP None
2 3G4Q MCH None
3 3UXM 0DN None
4 4UCC ZKW None
5 3E2M E2M None
6 2GTE VA None
7 1LNX URI None
8 3ZVS MLI None
9 4OIV XX9 None
10 1OW4 2AN None
11 5DLY 5D7 None
12 4M73 M72 None
13 4M73 SAH None
14 2GBB CIT 1.36986
15 1W6F ISZ 1.36986
16 1SR7 MOF 1.36986
17 5H4S RAM 2.05479
18 2VMG MBG 2.05479
19 1IQ7 NAG 2.73973
20 2F7A BEZ 2.73973
21 1K12 FUC 2.73973
22 5JCJ 6JM 2.73973
23 5JDI 6JO 2.73973
24 2WW2 SWA 2.73973
25 3P13 RIP 2.77778
26 1H5S TMP 3.42466
27 1H5T TYD 3.42466
28 6CB2 OLC 3.42466
29 1MRH FMC 3.42466
30 5AZC PGT 3.42466
31 1UJ5 5RP 3.42466
32 4CSD MFU 3.42466
33 3ZUY TCH 3.42466
34 1NAA 6FA 4.10959
35 4WGF HX2 4.10959
36 5UNJ RJW 4.10959
37 1W1A NDG 4.10959
38 3ZCB ATP 4.10959
39 1M2Z BOG 4.79452
40 4O4Z N2O 4.79452
41 5LX9 OLB 4.79452
42 3V1S 0LH 4.79452
43 1XMY ROL 4.79452
44 5NG7 SER 4.79452
45 4JUI EGR 4.79452
46 4ZU3 4SD 4.79452
47 5G5W R8C 4.79452
48 4R78 AMP 4.79452
49 5C9P FUC 4.79452
50 1FHX 4IP 5.42636
51 5UGW GSH 5.47945
52 1IIM TTP 5.47945
53 5JIB OIA 5.47945
54 2YG3 FAD 5.47945
55 5U83 ZN8 5.47945
56 3O7J 2AL 5.47945
57 6F7X MFU 5.55556
58 5LWY OLB 5.88235
59 4URX FK1 6.16438
60 6BVL EBY 6.16438
61 6BVI EC4 6.16438
62 6D5J FV4 6.16438
63 6D5E FVG 6.16438
64 6D5L FW7 6.16438
65 6D5M FW4 6.16438
66 6D5H FV7 6.16438
67 6D59 FVJ 6.16438
68 6D56 FVM 6.16438
69 6D5G FVD 6.16438
70 6D55 FWA 6.16438
71 3MKN DNB 6.16438
72 4URX HXY 6.16438
73 6AMI TRP 6.16438
74 5A0U CHT 6.16438
75 1Q9I TEO 6.16438
76 1Q9I FAD 6.16438
77 3G58 988 6.84932
78 1P6O HPY 7.53425
79 2W9S TOP 7.53425
80 2IHU TP9 7.53425
81 3BOF HCS 7.53425
82 1GEG GLC 7.53425
83 1I0B PEL 7.53425
84 2H3H BGC 7.53425
85 2P3B 3TL 8.08081
86 3EYK EYK 8.21918
87 2IHT TPP 8.21918
88 1UPA TPP 8.21918
89 3GQT UFO 8.21918
90 1CZA G6P 8.21918
91 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.21918
92 5XSJ XYP 8.90411
93 3O94 NCA 8.90411
94 4OGQ 7PH 9.58904
95 3VRV YSD 9.58904
96 3RET SAL 9.90099
97 3RET PYR 9.90099
98 3G08 FEE 10.101
99 3SCM LGN 10.101
100 3QUZ QUV 10.101
101 3WRB GDE 10.274
102 3WQM B29 10.274
103 5F1V 3VN 10.274
104 1FMB HYB 10.5769
105 2QE4 JJ3 10.9589
106 5WGD EST 10.9589
107 5DXE EST 10.9589
108 4MG8 27J 10.9589
109 5HYR EST 10.9589
110 2BCG GER 11.6438
111 1C5C TK4 11.6438
112 1V59 NAD 11.6438
113 1I4D GDP 12.3288
114 3B9Z CO2 13.0137
115 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 13.0435
116 1TV5 N8E 13.6986
117 4CNK MEU 13.6986
118 5OCA 9QZ 13.6986
119 1J78 OLA 16.4384
120 2Y7P SAL 16.4384
121 2D2F ADP 16.4384
122 2CHT TSA 17.3228
123 2Y69 CHD 17.4419
124 5W97 CHD 17.6471
125 5Z84 CHD 17.6471
126 5ZCO CHD 17.6471
127 2NU8 COA 19.863
128 5TDF ADE 21.2329
129 1T0S BML 22.093
130 3QP6 HL6 23.2877
131 1NU4 MLA 29.8969
132 1SJD NPG 34.9315
133 3W54 RNB 38.3562
Pocket No.: 2; Query (leader) PDB : 4INB; Ligand: 1F6; 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: 4inb.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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