Found 3 hits Enz. Inhib. hit(s) with Target = 'Integrase' and Ligand = 'BDBM50492318' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Integrase
(Human immunodeficiency virus 1) | BDBM50492318
(CHEMBL2398124)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C92H117N17O21/c1-47(2)36-68(83(120)99-50(7)78(115)98-46-76(114)101-66(23-17-35-96-91(94)95)81(118)108-73(89(126)127)42-56-45-97-65-21-14-13-20-60(56)65)104-82(119)67(22-15-16-34-93)102-84(121)69(37-48(3)4)105-85(122)70(38-49(5)6)106-87(124)72(39-53-18-11-10-12-19-53)107-86(123)71(40-54-24-27-57(111)28-25-54)103-79(116)51(8)100-88(125)77(52(9)110)109-80(117)55-26-31-62-61(41-55)90(128)130-92(62)63-32-29-58(112)43-74(63)129-75-44-59(113)30-33-64(75)92/h10-14,18-21,24-33,41,43-45,47-52,66-73,77,97,110-113H,15-17,22-23,34-40,42,46,93H2,1-9H3,(H,98,115)(H,99,120)(H,100,125)(H,101,114)(H,102,121)(H,103,116)(H,104,119)(H,105,122)(H,106,124)(H,107,123)(H,108,118)(H,109,117)(H,126,127)(H4,94,95,96)/t50-,51-,52+,66-,67-,68-,69-,70-,71-,72-,73-,77-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica
Curated by ChEMBL
| Assay Description
Inhibition of wild type HIV-1 integrase strand transfer activity after 30 mins |
J Med Chem 56: 5601-12 (2013)
Article DOI: 10.1021/jm4006516
BindingDB Entry DOI: 10.7270/Q2VX0KFJ |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50492318
(CHEMBL2398124)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C92H117N17O21/c1-47(2)36-68(83(120)99-50(7)78(115)98-46-76(114)101-66(23-17-35-96-91(94)95)81(118)108-73(89(126)127)42-56-45-97-65-21-14-13-20-60(56)65)104-82(119)67(22-15-16-34-93)102-84(121)69(37-48(3)4)105-85(122)70(38-49(5)6)106-87(124)72(39-53-18-11-10-12-19-53)107-86(123)71(40-54-24-27-57(111)28-25-54)103-79(116)51(8)100-88(125)77(52(9)110)109-80(117)55-26-31-62-61(41-55)90(128)130-92(62)63-32-29-58(112)43-74(63)129-75-44-59(113)30-33-64(75)92/h10-14,18-21,24-33,41,43-45,47-52,66-73,77,97,110-113H,15-17,22-23,34-40,42,46,93H2,1-9H3,(H,98,115)(H,99,120)(H,100,125)(H,101,114)(H,102,121)(H,103,116)(H,104,119)(H,105,122)(H,106,124)(H,107,123)(H,108,118)(H,109,117)(H,126,127)(H4,94,95,96)/t50-,51-,52+,66-,67-,68-,69-,70-,71-,72-,73-,77-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.75E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica
Curated by ChEMBL
| Assay Description
Inhibition of wild type HIV-1 integrase 3' processing activity after 30 mins |
J Med Chem 56: 5601-12 (2013)
Article DOI: 10.1021/jm4006516
BindingDB Entry DOI: 10.7270/Q2VX0KFJ |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50492318
(CHEMBL2398124)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C92H117N17O21/c1-47(2)36-68(83(120)99-50(7)78(115)98-46-76(114)101-66(23-17-35-96-91(94)95)81(118)108-73(89(126)127)42-56-45-97-65-21-14-13-20-60(56)65)104-82(119)67(22-15-16-34-93)102-84(121)69(37-48(3)4)105-85(122)70(38-49(5)6)106-87(124)72(39-53-18-11-10-12-19-53)107-86(123)71(40-54-24-27-57(111)28-25-54)103-79(116)51(8)100-88(125)77(52(9)110)109-80(117)55-26-31-62-61(41-55)90(128)130-92(62)63-32-29-58(112)43-74(63)129-75-44-59(113)30-33-64(75)92/h10-14,18-21,24-33,41,43-45,47-52,66-73,77,97,110-113H,15-17,22-23,34-40,42,46,93H2,1-9H3,(H,98,115)(H,99,120)(H,100,125)(H,101,114)(H,102,121)(H,103,116)(H,104,119)(H,105,122)(H,106,124)(H,107,123)(H,108,118)(H,109,117)(H,126,127)(H4,94,95,96)/t50-,51-,52+,66-,67-,68-,69-,70-,71-,72-,73-,77-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 ... |
J Med Chem 56: 5601-12 (2013)
Article DOI: 10.1021/jm4006516
BindingDB Entry DOI: 10.7270/Q2VX0KFJ |
More data for this
Ligand-Target Pair | |
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