Found 3 hits Enz. Inhib. hit(s) with Target = 'Integrase' and Ligand = 'BDBM50492314' 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) | BDBM50492314
(CHEMBL2398137)Show SMILES [H][C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC |r,c:18| Show InChI InChI=1S/C76H112N16O15/c1-11-45(6)62-70(103)87-56(37-44(4)5)67(100)91-75(9,72(106)82-42-60(95)84-54(28-23-35-80-74(78)79)64(97)88-59(71(104)105)40-50-41-81-53-27-20-19-26-52(50)53)33-21-14-12-13-15-22-34-76(10,73(107)89-55(36-43(2)3)66(99)90-62)92-68(101)58(38-48-24-17-16-18-25-48)86-65(98)57(39-49-29-31-51(94)32-30-49)85-63(96)46(7)83-69(102)61(77)47(8)93/h12-13,16-20,24-27,29-32,41,43-47,54-59,61-62,81,93-94H,11,14-15,21-23,28,33-40,42,77H2,1-10H3,(H,82,106)(H,83,102)(H,84,95)(H,85,96)(H,86,98)(H,87,103)(H,88,97)(H,89,107)(H,90,99)(H,91,100)(H,92,101)(H,104,105)(H4,78,79,80)/b13-12-/t45-,46-,47+,54-,55-,56-,57-,58-,59-,61-,62-,75-,76-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.00E+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 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 | |
Integrase
(Human immunodeficiency virus 1) | BDBM50492314
(CHEMBL2398137)Show SMILES [H][C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC |r,c:18| Show InChI InChI=1S/C76H112N16O15/c1-11-45(6)62-70(103)87-56(37-44(4)5)67(100)91-75(9,72(106)82-42-60(95)84-54(28-23-35-80-74(78)79)64(97)88-59(71(104)105)40-50-41-81-53-27-20-19-26-52(50)53)33-21-14-12-13-15-22-34-76(10,73(107)89-55(36-43(2)3)66(99)90-62)92-68(101)58(38-48-24-17-16-18-25-48)86-65(98)57(39-49-29-31-51(94)32-30-49)85-63(96)46(7)83-69(102)61(77)47(8)93/h12-13,16-20,24-27,29-32,41,43-47,54-59,61-62,81,93-94H,11,14-15,21-23,28,33-40,42,77H2,1-10H3,(H,82,106)(H,83,102)(H,84,95)(H,85,96)(H,86,98)(H,87,103)(H,88,97)(H,89,107)(H,90,99)(H,91,100)(H,92,101)(H,104,105)(H4,78,79,80)/b13-12-/t45-,46-,47+,54-,55-,56-,57-,58-,59-,61-,62-,75-,76-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.20E+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) | BDBM50492314
(CHEMBL2398137)Show SMILES [H][C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC |r,c:18| Show InChI InChI=1S/C76H112N16O15/c1-11-45(6)62-70(103)87-56(37-44(4)5)67(100)91-75(9,72(106)82-42-60(95)84-54(28-23-35-80-74(78)79)64(97)88-59(71(104)105)40-50-41-81-53-27-20-19-26-52(50)53)33-21-14-12-13-15-22-34-76(10,73(107)89-55(36-43(2)3)66(99)90-62)92-68(101)58(38-48-24-17-16-18-25-48)86-65(98)57(39-49-29-31-51(94)32-30-49)85-63(96)46(7)83-69(102)61(77)47(8)93/h12-13,16-20,24-27,29-32,41,43-47,54-59,61-62,81,93-94H,11,14-15,21-23,28,33-40,42,77H2,1-10H3,(H,82,106)(H,83,102)(H,84,95)(H,85,96)(H,86,98)(H,87,103)(H,88,97)(H,89,107)(H,90,99)(H,91,100)(H,92,101)(H,104,105)(H4,78,79,80)/b13-12-/t45-,46-,47+,54-,55-,56-,57-,58-,59-,61-,62-,75-,76-/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 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 | |
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