Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrase' and Ligand = 'BDBM50482714' 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) | BDBM50482714
(CHEMBL1241175)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C156H272N62O33/c1-16-84(11)118(143(248)192-79-115(222)195-93(44-29-63-183-148(163)164)123(228)198-96(46-31-65-185-150(167)168)125(230)200-98(48-33-67-187-152(171)172)127(232)202-100(50-35-69-189-154(175)176)129(234)203-99(49-34-68-188-153(173)174)128(233)201-97(47-32-66-186-151(169)170)126(231)199-95(45-30-64-184-149(165)166)124(229)196-92(122(160)227)43-28-62-182-147(161)162)215-135(240)102(52-37-71-191-156(179)180)204-140(245)110(75-89-38-22-20-23-39-89)212-141(246)112(77-91-78-181-80-193-91)214-145(250)119(85(12)17-2)217-142(247)111(76-90-40-24-21-25-41-90)213-139(244)109(74-83(9)10)211-138(243)108(73-82(7)8)210-134(239)105(54-58-114(159)221)205-133(238)104(53-57-113(158)220)207-137(242)107(72-81(5)6)209-131(236)94(42-26-27-61-157)197-130(235)101(51-36-70-190-155(177)178)208-144(249)120(86(13)18-3)218-146(251)121(87(14)19-4)216-136(241)106(56-60-117(225)226)206-132(237)103(194-88(15)219)55-59-116(223)224/h20-25,38-41,78,80-87,92-112,118-121H,16-19,26-37,42-77,79,157H2,1-15H3,(H2,158,220)(H2,159,221)(H2,160,227)(H,181,193)(H,192,248)(H,194,219)(H,195,222)(H,196,229)(H,197,235)(H,198,228)(H,199,231)(H,200,230)(H,201,233)(H,202,232)(H,203,234)(H,204,245)(H,205,238)(H,206,237)(H,207,242)(H,208,249)(H,209,236)(H,210,239)(H,211,243)(H,212,246)(H,213,244)(H,214,250)(H,215,240)(H,216,241)(H,217,247)(H,218,251)(H,223,224)(H,225,226)(H4,161,162,182)(H4,163,164,183)(H4,165,166,184)(H4,167,168,185)(H4,169,170,186)(H4,171,172,187)(H4,173,174,188)(H4,175,176,189)(H4,177,178,190)(H4,179,180,191)/t84-,85-,86-,87-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,118-,119-,120-,121-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Tokyo Medical and Dental University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins |
Bioorg Med Chem 18: 6771-5 (2010)
Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50482714
(CHEMBL1241175)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C156H272N62O33/c1-16-84(11)118(143(248)192-79-115(222)195-93(44-29-63-183-148(163)164)123(228)198-96(46-31-65-185-150(167)168)125(230)200-98(48-33-67-187-152(171)172)127(232)202-100(50-35-69-189-154(175)176)129(234)203-99(49-34-68-188-153(173)174)128(233)201-97(47-32-66-186-151(169)170)126(231)199-95(45-30-64-184-149(165)166)124(229)196-92(122(160)227)43-28-62-182-147(161)162)215-135(240)102(52-37-71-191-156(179)180)204-140(245)110(75-89-38-22-20-23-39-89)212-141(246)112(77-91-78-181-80-193-91)214-145(250)119(85(12)17-2)217-142(247)111(76-90-40-24-21-25-41-90)213-139(244)109(74-83(9)10)211-138(243)108(73-82(7)8)210-134(239)105(54-58-114(159)221)205-133(238)104(53-57-113(158)220)207-137(242)107(72-81(5)6)209-131(236)94(42-26-27-61-157)197-130(235)101(51-36-70-190-155(177)178)208-144(249)120(86(13)18-3)218-146(251)121(87(14)19-4)216-136(241)106(56-60-117(225)226)206-132(237)103(194-88(15)219)55-59-116(223)224/h20-25,38-41,78,80-87,92-112,118-121H,16-19,26-37,42-77,79,157H2,1-15H3,(H2,158,220)(H2,159,221)(H2,160,227)(H,181,193)(H,192,248)(H,194,219)(H,195,222)(H,196,229)(H,197,235)(H,198,228)(H,199,231)(H,200,230)(H,201,233)(H,202,232)(H,203,234)(H,204,245)(H,205,238)(H,206,237)(H,207,242)(H,208,249)(H,209,236)(H,210,239)(H,211,243)(H,212,246)(H,213,244)(H,214,250)(H,215,240)(H,216,241)(H,217,247)(H,218,251)(H,223,224)(H,225,226)(H4,161,162,182)(H4,163,164,183)(H4,165,166,184)(H4,167,168,185)(H4,169,170,186)(H4,171,172,187)(H4,173,174,188)(H4,175,176,189)(H4,177,178,190)(H4,179,180,191)/t84-,85-,86-,87-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,118-,119-,120-,121-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Tokyo Medical and Dental University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins |
Bioorg Med Chem 18: 6771-5 (2010)
Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661 |
More data for this
Ligand-Target Pair | |
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