Found 338 hits with Last Name = 'mouscadet' and Initial = 'jf' 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) | BDBM50021581
(CHEMBL414850 | L-870810)Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50021581
(CHEMBL414850 | L-870810)Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA |
J Med Chem 51: 2575-9 (2008)
Article DOI: 10.1021/jm7011134
BindingDB Entry DOI: 10.7270/Q26M39K5 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50021581
(CHEMBL414850 | L-870810)Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50021581
(CHEMBL414850 | L-870810)Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity using labelled oligonucleotide substrate by ELISA |
J Med Chem 51: 2575-9 (2008)
Article DOI: 10.1021/jm7011134
BindingDB Entry DOI: 10.7270/Q26M39K5 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50183273
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C |r| Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
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| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM25351
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Silesia
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr |
Bioorg Med Chem 19: 5000-5 (2011)
Article DOI: 10.1016/j.bmc.2011.06.054
BindingDB Entry DOI: 10.7270/Q2SN0CTM |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM25351
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50183273
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C |r| Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM25351
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50184349
((Z)-4-[6-((Z)-3-carboxy-3-hydroxy-acryloyl)-1-(4-f...)Show SMILES OC(=O)C(=O)CC(=O)c1ccc2n(Cc3ccc(F)cc3)cc(C(=O)CC(=O)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-7,11H,8-10H2,(H,32,33)(H,34,35) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Facult£s Universitaires Notre-Dame de la Paix
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium |
Bioorg Med Chem Lett 19: 4806-9 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.044
BindingDB Entry DOI: 10.7270/Q2862K73 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484868
(CHEMBL2012011)Show SMILES Cc1cn([C@H]2C[C@H](OP(S)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O68P11S12/c1-52-30-167(131(194)160-114(52)181)88-20-67(236-246(201,258)212-15-11-9-8-10-14-146-130(257)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)234-109-63(99)18-65(139)107(180)101(109)141)78(224-88)38-214-254(209,266)244-75-28-97(176-50-149-104-112(176)154-128(144)158-123(104)190)232-86(75)46-221-253(208,265)242-73-26-94(173-36-58(7)120(187)166-137(173)200)230-84(73)44-220-256(211,268)245-76-29-98(177-51-150-105-113(177)155-129(145)159-124(105)191)233-87(76)47-222-252(207,264)241-72-25-93(172-35-57(6)119(186)165-136(172)199)228-82(72)42-218-250(205,262)239-70-23-91(170-33-55(4)117(184)163-134(170)197)226-80(70)40-216-248(203,260)237-68-21-89(168-31-53(2)115(182)161-132(168)195)225-79(68)39-215-249(204,261)238-69-22-90(169-32-54(3)116(183)162-133(169)196)227-81(69)41-217-251(206,263)240-71-24-92(171-34-56(5)118(185)164-135(171)198)229-83(71)43-219-255(210,267)243-74-27-96(175-49-148-103-111(175)153-127(143)157-122(103)189)231-85(74)45-213-247(202,259)235-66-19-95(223-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,258)(H,202,259)(H,203,260)(H,204,261)(H,205,262)(H,206,263)(H,207,264)(H,208,265)(H,209,266)(H,210,267)(H,211,268)(H2,146,151,257)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,246?,247?,248?,249?,250?,251?,252?,253?,254?,255?,256?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484877
(CHEMBL2012380)Show SMILES CO[C@@H]1[C@H](O)[C@@H](COP(S)(=O)O[C@@H]2[C@@H](COP(S)(=O)O[C@@H]3[C@@H](COP(S)(=O)O[C@@H]4[C@@H](COP(S)(=O)O[C@@H]5[C@@H](COP(S)(=O)O[C@@H]6[C@@H](COP(S)(=O)O[C@@H]7[C@@H](COP(S)(=O)O[C@@H]8[C@@H](COP(S)(=O)O[C@@H]9[C@@H](COP(S)(=O)O[C@@H]%10[C@@H](COP(S)(=O)O[C@@H]%11[C@@H](COP(S)(=O)OCCCCCCNC(=O)c%12cc(Cl)c(C(O)=O)c(c%12Cl)-c%12c%13cc(Cl)c(O)c(Cl)c%13oc%13c(Cl)c(=O)c(Cl)cc%12%13)O[C@H]([C@@H]%11OC)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10OC)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9OC)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8OC)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7OC)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6OC)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5OC)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4OC)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3OC)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2OC)n2cnc3c2nc(N)[nH]c3=O)O[C@H]1n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C141H166Cl6N35O80P11S11/c1-218-99-86(192)56(241-119(99)172-24-16-67(183)157-135(172)200)35-231-264(208,275)259-96-64(249-127(107(96)226-9)180-47-154-81-111(180)165-132(149)169-116(81)195)43-238-269(213,280)258-94-63(247-125(105(94)224-7)178-30-22-73(189)163-141(178)206)42-237-271(215,282)261-97-65(250-128(108(97)227-10)181-48-155-82-112(181)166-133(150)170-117(82)196)44-239-270(214,281)257-93-61(245-124(104(93)223-6)177-29-21-72(188)162-140(177)205)40-235-267(211,278)255-91-59(243-122(102(91)221-4)175-27-19-70(186)160-138(175)203)38-233-265(209,276)253-89-58(242-120(100(89)219-2)173-25-17-68(184)158-136(173)201)37-232-266(210,277)254-90-60(244-121(101(90)220-3)174-26-18-69(185)159-137(174)202)39-234-268(212,279)256-92-62(246-123(103(92)222-5)176-28-20-71(187)161-139(176)204)41-236-272(216,283)262-98-66(251-129(109(98)228-11)182-49-156-83-113(182)167-134(151)171-118(83)197)45-240-273(217,284)260-95-57(248-126(106(95)225-8)179-46-153-80-110(179)164-131(148)168-115(80)194)36-230-263(207,274)229-31-15-13-12-14-23-152-114(193)52-34-53(142)75(130(198)199)76(77(52)145)74-50-32-54(143)84(190)78(146)87(50)252-88-51(74)33-55(144)85(191)79(88)147/h16-22,24-30,32-34,46-49,56-66,86,89-109,119-129,190,192H,12-15,23,31,35-45H2,1-11H3,(H,152,193)(H,198,199)(H,207,274)(H,208,275)(H,209,276)(H,210,277)(H,211,278)(H,212,279)(H,213,280)(H,214,281)(H,215,282)(H,216,283)(H,217,284)(H,157,183,200)(H,158,184,201)(H,159,185,202)(H,160,186,203)(H,161,187,204)(H,162,188,205)(H,163,189,206)(H3,148,164,168,194)(H3,149,165,169,195)(H3,150,166,170,196)(H3,151,167,171,197)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,86-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,263?,264?,265?,266?,267?,268?,269?,270?,271?,272?,273?/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50479372
(CHEMBL456326)Show InChI InChI=1S/C17H13FN2O4/c18-12-4-1-10(2-5-12)7-15(21)19-13-6-3-11-8-16(22)20(24)17(23)14(11)9-13/h1-6,9,24H,7-8H2,(H,19,21) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484878
(CHEMBL2012123)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O76P11S4/c1-52-30-167(131(194)160-114(52)181)88-20-67(79(233-88)39-223-256(205,206)246-69-22-90(169-32-54(3)116(183)162-133(169)196)235-81(69)41-225-258(209,210)248-71-24-96(175-49-148-103-111(175)153-127(143)157-122(103)189)239-82(71)42-221-254(201,202)243-66-19-95(231-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188)244-255(203,204)222-38-78-68(21-89(232-78)168-31-53(2)115(182)161-132(168)195)245-257(207,208)224-40-80-70(23-91(234-80)170-33-55(4)117(184)163-134(170)197)247-259(211,212)227-44-84-75(28-93(237-84)172-35-57(6)119(186)165-136(172)199)252-263(218,267)230-47-87-73(26-98(241-87)177-51-150-105-113(177)155-129(145)159-124(105)191)250-261(215,216)228-45-85-76(29-94(238-85)173-36-58(7)120(187)166-137(173)200)253-264(219,268)229-46-86-72(25-97(240-86)176-50-149-104-112(176)154-128(144)158-123(104)190)249-260(213,214)226-43-83-74(27-92(236-83)171-34-56(5)118(185)164-135(171)198)251-262(217,266)220-15-11-9-8-10-14-146-130(265)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)242-109-63(99)18-65(139)107(180)101(109)141/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,266)(H,218,267)(H,219,268)(H2,146,151,265)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,262?,263?,264?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484867
(CHEMBL2011886)Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCCOCC(O)COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@@H]1C[C@@H](CO)N(C1)C(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C166H217N37O88P12/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-121(208)171-37-27-38-255-63-91(207)64-256-293(233,234)281-99-43-123(193-54-80(2)143(210)185-160(193)224)269-110(99)66-262-300(247,248)289-107-51-131(201-77-174-136-140(201)178-157(168)182-152(136)219)277-118(107)73-266-299(245,246)287-105-49-129(199-60-86(8)149(216)191-166(199)230)275-116(105)72-264-301(249,250)290-108-52-132(202-78-175-137-141(202)179-158(169)183-153(137)220)278-119(108)74-265-298(243,244)286-104-48-128(198-59-85(7)148(215)190-165(198)229)273-114(104)70-261-296(239,240)284-102-46-126(196-57-83(5)146(213)188-163(196)227)271-112(102)68-259-294(235,236)282-100-44-124(194-55-81(3)144(211)186-161(194)225)270-111(100)67-258-295(237,238)283-101-45-125(195-56-82(4)145(212)187-162(195)226)272-113(101)69-260-297(241,242)285-103-47-127(197-58-84(6)147(214)189-164(197)228)274-115(103)71-263-302(251,252)291-109-53-133(203-79-176-138-142(203)180-159(170)184-154(138)221)279-120(109)75-267-303(253,254)288-106-50-130(200-76-173-135-139(200)177-156(167)181-151(135)218)276-117(106)65-257-292(231,232)280-92-40-88(62-204)192(61-92)122(209)29-25-23-26-36-172-150(217)87-30-33-93(155(222)223)96(39-87)134-94-34-31-89(205)41-97(94)268-98-42-90(206)32-35-95(98)134/h16-17,30-35,39,41-42,54-60,76-79,88,91-92,99-120,123-133,204-205,207H,9-15,18-29,36-38,40,43-53,61-75H2,1-8H3,(H,171,208)(H,172,217)(H,222,223)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,185,210,224)(H,186,211,225)(H,187,212,226)(H,188,213,227)(H,189,214,228)(H,190,215,229)(H,191,216,230)(H3,167,177,181,218)(H3,168,178,182,219)(H3,169,179,183,220)(H3,170,180,184,221)/b17-16-/t88-,91?,92+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484861
(CHEMBL2012381)Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCCOCC(O)COP(S)(=O)O[C@@H]1[C@@H](COP(S)(=O)O[C@@H]2[C@@H](COP(S)(=O)O[C@@H]3[C@@H](COP(S)(=O)O[C@@H]4[C@@H](COP(S)(=O)O[C@@H]5[C@@H](COP(S)(=O)O[C@@H]6[C@@H](COP(S)(=O)O[C@@H]7[C@@H](COP(S)(=O)O[C@@H]8[C@@H](COP(S)(=O)O[C@@H]9[C@@H](COP(S)(=O)O[C@@H]%10[C@@H](COP(S)(=O)O[C@@H]%11[C@@H](COP(S)(=O)OCCCCCCNC(=O)c%12cc(Cl)c(C(O)=O)c(c%12Cl)-c%12c%13cc(Cl)c(O)c(Cl)c%13oc%13c(Cl)c(=O)c(Cl)cc%12%13)O[C@H]([C@@H]%11OC)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10OC)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9OC)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8OC)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7OC)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6OC)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5OC)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4OC)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3OC)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2OC)n2cnc3c2nc(N)[nH]c3=O)O[C@H]([C@@H]1OC)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C165H212Cl6N36O85P12S12/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-33-90(209)176-42-32-50-256-55-72(208)56-258-294(234,306)282-112-80(270-143(123(112)245-2)197-43-34-91(210)182-159(197)226)58-264-301(241,313)290-120-87(278-151(131(120)253-10)205-69-179-105-135(205)190-156(173)194-140(105)221)65-268-300(240,312)288-118-86(276-149(129(118)251-8)203-49-40-97(216)188-165(203)232)64-266-302(242,314)291-121-88(279-152(132(121)254-11)206-70-180-106-136(206)191-157(174)195-141(106)222)66-267-299(239,311)287-117-84(274-148(128(117)250-7)202-48-39-96(215)187-164(202)231)62-263-297(237,309)285-115-82(272-146(126(115)248-5)200-46-37-94(213)185-162(200)229)60-261-295(235,307)283-113-81(271-144(124(113)246-3)198-44-35-92(211)183-160(198)227)59-260-296(236,308)284-114-83(273-145(125(114)247-4)199-45-36-93(212)184-161(199)228)61-262-298(238,310)286-116-85(275-147(127(116)249-6)201-47-38-95(214)186-163(201)230)63-265-303(243,315)292-122-89(280-153(133(122)255-12)207-71-181-107-137(207)192-158(175)196-142(107)223)67-269-304(244,316)289-119-79(277-150(130(119)252-9)204-68-178-104-134(204)189-155(172)193-139(104)220)57-259-293(233,305)257-51-31-28-27-30-41-177-138(219)75-54-76(166)99(154(224)225)100(101(75)169)98-73-52-77(167)108(217)102(170)110(73)281-111-74(98)53-78(168)109(218)103(111)171/h20-21,34-40,43-49,52-54,68-72,79-89,112-133,143-153,208,217H,13-19,22-33,41-42,50-51,55-67H2,1-12H3,(H,176,209)(H,177,219)(H,224,225)(H,233,305)(H,234,306)(H,235,307)(H,236,308)(H,237,309)(H,238,310)(H,239,311)(H,240,312)(H,241,313)(H,242,314)(H,243,315)(H,244,316)(H,182,210,226)(H,183,211,227)(H,184,212,228)(H,185,213,229)(H,186,214,230)(H,187,215,231)(H,188,216,232)(H3,172,189,193,220)(H3,173,190,194,221)(H3,174,191,195,222)(H3,175,192,196,223)/b21-20-/t72?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,293?,294?,295?,296?,297?,298?,299?,300?,301?,302?,303?,304?/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484855
(CHEMBL2012124)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O76P11S4/c1-52-30-167(131(194)160-114(52)181)88-20-67(244-254(201,202)220-15-11-9-8-10-14-146-130(265)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)242-109-63(99)18-65(139)107(180)101(109)141)78(232-88)38-222-259(211,212)248-72-25-97(176-50-149-104-112(176)154-128(144)158-123(104)190)240-82(72)42-225-257(207,208)246-69-22-90(169-32-54(3)116(183)162-133(169)196)234-80(69)40-224-260(213,214)249-73-26-98(177-51-150-105-113(177)155-129(145)159-124(105)191)241-83(73)43-226-256(205,206)245-68-21-89(168-31-53(2)115(182)161-132(168)195)233-79(68)39-223-258(209,210)247-70-23-91(170-33-55(4)117(184)163-134(170)197)236-85(70)45-228-262(217,266)252-75-28-93(172-35-57(6)119(186)165-136(172)199)238-87(75)47-230-264(219,268)253-76-29-94(173-36-58(7)120(187)166-137(173)200)237-86(76)46-229-263(218,267)251-74-27-92(171-34-56(5)118(185)164-135(171)198)235-84(74)44-227-261(215,216)250-71-24-96(175-49-148-103-111(175)153-127(143)157-122(103)189)239-81(71)41-221-255(203,204)243-66-19-95(231-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,266)(H,218,267)(H,219,268)(H2,146,151,265)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,262?,263?,264?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484870
(CHEMBL2012007)Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCCOCC(O)COP(O)(=O)O[C@@H]1C[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)N(C1)C(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 |r| Show InChI InChI=1S/C166H217N37O88P12/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-121(208)171-37-27-38-255-64-91(207)65-257-292(231,232)280-92-40-88(192(61-92)122(209)29-25-23-26-36-172-150(217)87-30-33-93(155(222)223)96(39-87)134-94-34-31-89(205)41-97(94)268-98-42-90(206)32-35-95(98)134)63-256-293(233,234)282-100-44-123(193-54-80(2)143(210)185-160(193)224)270-111(100)66-263-301(249,250)290-108-52-132(202-78-175-137-141(202)179-158(169)183-153(137)220)278-119(108)74-267-300(247,248)288-106-50-129(199-60-86(8)149(216)191-166(199)230)276-117(106)72-265-303(253,254)291-109-53-133(203-79-176-138-142(203)180-159(170)184-154(138)221)279-120(109)75-266-299(245,246)287-105-49-128(198-59-85(7)148(215)190-165(198)229)274-115(105)70-262-297(241,242)285-103-47-126(196-57-83(5)146(213)188-163(196)227)272-113(103)68-260-295(237,238)283-101-45-124(194-55-81(3)144(211)186-161(194)225)271-112(101)67-259-296(239,240)284-102-46-125(195-56-82(4)145(212)187-162(195)226)273-114(102)69-261-298(243,244)286-104-48-127(197-58-84(6)147(214)189-164(197)228)275-116(104)71-264-302(251,252)289-107-51-131(201-77-174-136-140(201)178-157(168)182-152(136)219)277-118(107)73-258-294(235,236)281-99-43-130(269-110(99)62-204)200-76-173-135-139(200)177-156(167)181-151(135)218/h16-17,30-35,39,41-42,54-60,76-79,88,91-92,99-120,123-133,204-205,207H,9-15,18-29,36-38,40,43-53,61-75H2,1-8H3,(H,171,208)(H,172,217)(H,222,223)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,185,210,224)(H,186,211,225)(H,187,212,226)(H,188,213,227)(H,189,214,228)(H,190,215,229)(H,191,216,230)(H3,167,177,181,218)(H3,168,178,182,219)(H3,169,179,183,220)(H3,170,180,184,221)/b17-16-/t88-,91?,92+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484856
(CHEMBL2012125)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O76P11S4/c1-52-30-167(131(194)160-114(52)181)88-20-67(244-254(201,202)220-15-11-9-8-10-14-146-130(265)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)242-109-63(99)18-65(139)107(180)101(109)141)78(232-88)38-222-258(209,210)250-73-26-98(177-51-150-105-113(177)155-129(145)159-124(105)191)241-87(73)47-230-264(219,268)253-76-29-94(173-36-58(7)120(187)166-137(173)200)236-84(76)44-227-261(215,216)249-72-25-97(176-50-149-104-112(176)154-128(144)158-123(104)190)240-81(72)41-224-257(207,208)247-70-23-91(170-33-55(4)117(184)163-134(170)197)238-86(70)46-229-262(217,266)251-74-27-92(171-34-56(5)118(185)164-135(171)198)234-82(74)42-225-259(211,212)245-68-21-89(168-31-53(2)115(182)161-132(168)195)233-79(68)39-223-256(205,206)246-69-22-90(169-32-54(3)116(183)162-133(169)196)237-85(69)45-228-263(218,267)252-75-28-93(172-35-57(6)119(186)165-136(172)199)235-83(75)43-226-260(213,214)248-71-24-96(175-49-148-103-111(175)153-127(143)157-122(103)189)239-80(71)40-221-255(203,204)243-66-19-95(231-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,266)(H,218,267)(H,219,268)(H2,146,151,265)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,262?,263?,264?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50237839
((R)-3-(4,5-dihydroxy-2-nitrophenyl)-2-(3-(3,4-dihy...)Show SMILES OC(=O)[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(O)c(O)c1 Show InChI InChI=1S/C18H15NO10/c20-12-3-1-9(5-13(12)21)2-4-17(24)29-16(18(25)26)7-10-6-14(22)15(23)8-11(10)19(27)28/h1-6,8,16,20-23H,7H2,(H,25,26)/b4-2+/t16-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase using labelled U5A/U5B double stranded DNA substrate |
J Med Chem 51: 2575-9 (2008)
Article DOI: 10.1021/jm7011134
BindingDB Entry DOI: 10.7270/Q26M39K5 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50480767
(CHEMBL562899)Show SMILES OC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O Show InChI InChI=1S/C20H13BrFNO5/c21-12-3-6-16-14(7-12)19(26)15(17(24)8-18(25)20(27)28)10-23(16)9-11-1-4-13(22)5-2-11/h1-7,10H,8-9H2,(H,27,28) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Facult£s Universitaires Notre-Dame de la Paix
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium |
Bioorg Med Chem Lett 19: 4806-9 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.044
BindingDB Entry DOI: 10.7270/Q2862K73 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50237838
((R)-3-(4,5-dihydroxy-2-nitrophenyl)-2-(3-(4,5-dihy...)Show SMILES OC(=O)[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)OC(=O)\C=C\c1cc(O)c(O)cc1[N+]([O-])=O Show InChI InChI=1S/C18H14N2O12/c21-12-3-8(10(19(28)29)6-14(12)23)1-2-17(25)32-16(18(26)27)5-9-4-13(22)15(24)7-11(9)20(30)31/h1-4,6-7,16,21-24H,5H2,(H,26,27)/b2-1+/t16-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase using labelled U5A/U5B double stranded DNA substrate |
J Med Chem 51: 2575-9 (2008)
Article DOI: 10.1021/jm7011134
BindingDB Entry DOI: 10.7270/Q26M39K5 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50483781
(CHEMBL1770430)Show SMILES OC(=O)\C=C\c1ccc2n(Cc3ccc(F)cc3)cc(C(=O)\C=C(/O)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C23H16FNO7/c24-15-5-1-14(2-6-15)11-25-12-17(19(26)10-20(27)23(31)32)22(30)16-9-13(3-7-18(16)25)4-8-21(28)29/h1-10,12,27H,11H2,(H,28,29)(H,31,32)/b8-4+,20-10- | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Facult£s Universitaires Notre-Dame de la Paix (FUNDP)
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity after 1 hr by gel based assay in presence of magnesium |
Eur J Med Chem 46: 1749-56 (2011)
Article DOI: 10.1016/j.ejmech.2011.02.028
BindingDB Entry DOI: 10.7270/Q29S1TVV |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50483782
(CHEMBL1770431)Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O Show InChI InChI=1S/C20H13BrFNO5/c21-12-3-6-16-14(7-12)19(26)15(17(24)8-18(25)20(27)28)10-23(16)9-11-1-4-13(22)5-2-11/h1-8,10,25H,9H2,(H,27,28)/b18-8- | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Facult£s Universitaires Notre-Dame de la Paix (FUNDP)
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity after 1 hr by gel based assay in presence of magnesium |
Eur J Med Chem 46: 1749-56 (2011)
Article DOI: 10.1016/j.ejmech.2011.02.028
BindingDB Entry DOI: 10.7270/Q29S1TVV |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484859
(CHEMBL2012378)Show SMILES CO[C@@H]1[C@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OCCCCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3cc(Br)c(O)c(Br)c3oc3c(Br)c(=O)c(Br)cc23)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O |r| Show InChI InChI=1S/C141H169Br4N36O90P11S/c1-227-99-88(59(37-182)249-125(99)178-48-151-80-110(178)163-130(146)167-114(80)192)261-273(207,208)239-45-67-96(107(235-9)126(257-67)179-49-152-81-111(179)164-131(147)168-115(81)193)269-281(223,224)245-43-65-93(104(232-6)122(255-65)175-30-22-74(187)160-139(175)202)266-277(215,216)243-41-63-91(102(230-4)120(253-63)173-28-20-72(185)158-137(173)200)264-275(211,212)241-39-61-90(101(229-3)119(251-61)172-27-19-71(184)157-136(172)199)263-274(209,210)242-40-62-92(103(231-5)121(252-62)174-29-21-73(186)159-138(174)201)265-276(213,214)244-42-64-94(105(233-7)123(254-64)176-31-23-75(188)161-140(176)203)267-278(217,218)248-47-69-98(109(237-11)128(259-69)181-51-154-83-113(181)166-133(149)170-117(83)195)271-282(225,226)246-44-66-95(106(234-8)124(256-66)177-32-24-76(189)162-141(177)204)268-279(219,220)247-46-68-97(108(236-10)127(258-68)180-50-153-82-112(180)165-132(148)169-116(82)194)270-280(221,222)240-38-60-89(100(228-2)118(250-60)171-26-18-70(183)156-135(171)198)262-272(205,206)238-33-15-13-12-14-25-150-134(283)155-52-16-17-53(54(34-52)129(196)197)77-55-35-57(142)84(190)78(144)86(55)260-87-56(77)36-58(143)85(191)79(87)145/h16-24,26-32,34-36,48-51,59-69,88-109,118-128,182,190H,12-15,25,33,37-47H2,1-11H3,(H,196,197)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H2,150,155,283)(H,156,183,198)(H,157,184,199)(H,158,185,200)(H,159,186,201)(H,160,187,202)(H,161,188,203)(H,162,189,204)(H3,146,163,167,192)(H3,147,164,168,193)(H3,148,165,169,194)(H3,149,166,170,195)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484871
(CHEMBL2011784)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O79P11S/c1-52-30-167(131(194)160-114(52)181)88-20-67(247-257(201,202)223-15-11-9-8-10-14-146-130(268)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)245-109-63(99)18-65(139)107(180)101(109)141)78(235-88)38-225-265(217,218)255-75-28-97(176-50-149-104-112(176)154-128(144)158-123(104)190)243-86(75)46-232-264(215,216)253-73-26-94(173-36-58(7)120(187)166-137(173)200)241-84(73)44-231-267(221,222)256-76-29-98(177-51-150-105-113(177)155-129(145)159-124(105)191)244-87(76)47-233-263(213,214)252-72-25-93(172-35-57(6)119(186)165-136(172)199)239-82(72)42-229-261(209,210)250-70-23-91(170-33-55(4)117(184)163-134(170)197)237-80(70)40-227-259(205,206)248-68-21-89(168-31-53(2)115(182)161-132(168)195)236-79(68)39-226-260(207,208)249-69-22-90(169-32-54(3)116(183)162-133(169)196)238-81(69)41-228-262(211,212)251-71-24-92(171-34-56(5)118(185)164-135(171)198)240-83(71)43-230-266(219,220)254-74-27-96(175-49-148-103-111(175)153-127(143)157-122(103)189)242-85(74)45-224-258(203,204)246-66-19-95(234-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,146,151,268)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50183273
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C |r| Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3'-end processing activity |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50483779
(CHEMBL1770428)Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(F)cc3)cc2c1=O Show InChI InChI=1S/C27H19F2NO6/c28-18-5-1-16(2-6-18)13-30-14-22(24(31)12-25(32)27(34)35)26(33)21-11-20(9-10-23(21)30)36-15-17-3-7-19(29)8-4-17/h1-12,14,32H,13,15H2,(H,34,35)/b25-12- | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Facult£s Universitaires Notre-Dame de la Paix (FUNDP)
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity after 1 hr by gel based assay in presence of magnesium |
Eur J Med Chem 46: 1749-56 (2011)
Article DOI: 10.1016/j.ejmech.2011.02.028
BindingDB Entry DOI: 10.7270/Q29S1TVV |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484872
(CHEMBL2011882)Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(c(C(O)=O)c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4nc4c(Cl)c(O)c(Cl)cc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H159Cl6N36O79P11/c1-50-28-169(131(197)162-114(50)183)85-17-63(180)74(238-85)35-228-260(206,207)255-71-25-93(177-47-150-105-111(177)155-128(145)159-123(105)192)246-82(71)43-235-265(216,217)254-69-23-91(175-34-56(7)120(189)168-137(175)203)244-81(69)42-234-267(220,221)257-72-26-94(178-48-151-106-112(178)156-129(146)160-124(106)193)247-83(72)44-236-266(218,219)253-68-22-90(174-33-55(6)119(188)167-136(174)202)242-79(68)40-232-263(212,213)251-66-20-88(172-31-53(4)117(186)165-134(172)200)240-77(66)38-230-261(208,209)249-64-18-86(170-29-51(2)115(184)163-132(170)198)239-76(64)37-229-262(210,211)250-65-19-87(171-30-52(3)116(185)164-133(171)199)241-78(65)39-231-264(214,215)252-67-21-89(173-32-54(5)118(187)166-135(173)201)243-80(67)41-233-268(222,223)258-73-27-95(179-49-152-107-113(179)157-130(147)161-125(107)194)248-84(73)45-237-269(224,225)256-70-24-92(176-46-149-104-110(176)154-127(144)158-122(104)191)245-75(70)36-227-259(204,205)226-13-11-9-8-10-12-148-121(190)59-16-60(138)97(98(99(59)141)126(195)196)96-57-14-61(139)108(181)100(142)102(57)153-103-58(96)15-62(140)109(182)101(103)143/h14-16,28-34,46-49,63-95,180-182H,8-13,17-27,35-45H2,1-7H3,(H,148,190)(H,195,196)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,162,183,197)(H,163,184,198)(H,164,185,199)(H,165,186,200)(H,166,187,201)(H,167,188,202)(H,168,189,203)(H3,144,154,158,191)(H3,145,155,159,192)(H3,146,156,160,193)(H3,147,157,161,194)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484860
(CHEMBL2012379)Show SMILES CO[C@@H]1[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)OCCCCCCNC(=O)c%12cc(Cl)c(C(O)=O)c(c%12Cl)-c%12c%13cc(Cl)c(O)c(Cl)c%13oc%13c(Cl)c(=O)c(Cl)cc%12%13)O[C@H]([C@@H]%11OC)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10OC)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9OC)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8OC)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7OC)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6OC)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5OC)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4OC)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3OC)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2OC)n2cnc3c2nc(N)[nH]c3=O)O[C@H]1n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C141H166Cl6N35O91P11/c1-229-99-86(192)56(252-119(99)172-24-16-67(183)157-135(172)200)35-242-275(209,210)270-96-64(260-127(107(96)237-9)180-47-154-81-111(180)165-132(149)169-116(81)195)43-249-280(219,220)269-94-63(258-125(105(94)235-7)178-30-22-73(189)163-141(178)206)42-248-282(223,224)272-97-65(261-128(108(97)238-10)181-48-155-82-112(181)166-133(150)170-117(82)196)44-250-281(221,222)268-93-61(256-124(104(93)234-6)177-29-21-72(188)162-140(177)205)40-246-278(215,216)266-91-59(254-122(102(91)232-4)175-27-19-70(186)160-138(175)203)38-244-276(211,212)264-89-58(253-120(100(89)230-2)173-25-17-68(184)158-136(173)201)37-243-277(213,214)265-90-60(255-121(101(90)231-3)174-26-18-69(185)159-137(174)202)39-245-279(217,218)267-92-62(257-123(103(92)233-5)176-28-20-71(187)161-139(176)204)41-247-283(225,226)273-98-66(262-129(109(98)239-11)182-49-156-83-113(182)167-134(151)171-118(83)197)45-251-284(227,228)271-95-57(259-126(106(95)236-8)179-46-153-80-110(179)164-131(148)168-115(80)194)36-241-274(207,208)240-31-15-13-12-14-23-152-114(193)52-34-53(142)75(130(198)199)76(77(52)145)74-50-32-54(143)84(190)78(146)87(50)263-88-51(74)33-55(144)85(191)79(88)147/h16-22,24-30,32-34,46-49,56-66,86,89-109,119-129,190,192H,12-15,23,31,35-45H2,1-11H3,(H,152,193)(H,198,199)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,157,183,200)(H,158,184,201)(H,159,185,202)(H,160,186,203)(H,161,187,204)(H,162,188,205)(H,163,189,206)(H3,148,164,168,194)(H3,149,165,169,195)(H3,150,166,170,196)(H3,151,167,171,197)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,86-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484869
(CHEMBL2011881)Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(C(O)=O)c(c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4oc4c(Cl)c(=O)c(Cl)cc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H158Cl6N35O80P11/c1-50-28-168(131(196)161-114(50)182)85-17-63(179)74(237-85)35-227-260(205,206)255-71-25-93(176-47-150-103-111(176)154-128(145)158-123(103)191)245-82(71)43-234-265(215,216)254-69-23-91(174-34-56(7)120(188)167-137(174)202)243-81(69)42-233-267(219,220)257-72-26-94(177-48-151-104-112(177)155-129(146)159-124(104)192)246-83(72)44-235-266(217,218)253-68-22-90(173-33-55(6)119(187)166-136(173)201)241-79(68)40-231-263(211,212)251-66-20-88(171-31-53(4)117(185)164-134(171)199)239-77(66)38-229-261(207,208)249-64-18-86(169-29-51(2)115(183)162-132(169)197)238-76(64)37-228-262(209,210)250-65-19-87(170-30-52(3)116(184)163-133(170)198)240-78(65)39-230-264(213,214)252-67-21-89(172-32-54(5)118(186)165-135(172)200)242-80(67)41-232-268(221,222)258-73-27-95(178-49-152-105-113(178)156-130(147)160-125(105)193)247-84(73)45-236-269(223,224)256-70-24-92(175-46-149-102-110(175)153-127(144)157-122(102)190)244-75(70)36-226-259(203,204)225-13-11-9-8-10-12-148-121(189)59-16-60(138)97(126(194)195)98(99(59)141)96-57-14-61(139)106(180)100(142)108(57)248-109-58(96)15-62(140)107(181)101(109)143/h14-16,28-34,46-49,63-95,179-180H,8-13,17-27,35-45H2,1-7H3,(H,148,189)(H,194,195)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,161,182,196)(H,162,183,197)(H,163,184,198)(H,164,185,199)(H,165,186,200)(H,166,187,201)(H,167,188,202)(H3,144,153,157,190)(H3,145,154,158,191)(H3,146,155,159,192)(H3,147,156,160,193)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50237838
((R)-3-(4,5-dihydroxy-2-nitrophenyl)-2-(3-(4,5-dihy...)Show SMILES OC(=O)[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)OC(=O)\C=C\c1cc(O)c(O)cc1[N+]([O-])=O Show InChI InChI=1S/C18H14N2O12/c21-12-3-8(10(19(28)29)6-14(12)23)1-2-17(25)32-16(18(26)27)5-9-4-13(22)15(24)7-11(9)20(30)31/h1-4,6-7,16,21-24H,5H2,(H,26,27)/b2-1+/t16-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity using labelled oligonucleotide substrate by ELISA |
J Med Chem 51: 2575-9 (2008)
Article DOI: 10.1021/jm7011134
BindingDB Entry DOI: 10.7270/Q26M39K5 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50479373
(CHEMBL512021)Show InChI InChI=1S/C17H14N2O4/c20-15(8-11-4-2-1-3-5-11)18-13-7-6-12-9-16(21)19(23)17(22)14(12)10-13/h1-7,10,23H,8-9H2,(H,18,20) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484874
(CHEMBL2012008)Show SMILES Cc1cn([C@H]2C[C@H](OP(C)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C140H167Br4N36O76P11S/c1-55-33-170(134(197)163-117(55)184)91-23-70(246-257(8,204)223-18-14-12-11-13-17-149-133(268)154-62-15-16-63(64(19-62)128(195)196)102-65-20-67(141)109(182)103(143)111(65)245-112-66(102)21-68(142)110(183)104(112)144)83(235-91)43-226-262(211,212)254-77-30-99(178-52-151-106-114(178)156-130(146)160-125(106)192)242-81(77)41-224-259(10,206)248-72-25-93(172-35-57(3)119(186)165-136(172)199)237-85(72)45-228-263(213,214)255-78-31-100(179-53-152-107-115(179)157-131(147)161-126(107)193)243-82(78)42-225-258(9,205)247-71-24-92(171-34-56(2)118(185)164-135(171)198)236-84(71)44-227-261(209,210)250-73-26-94(173-36-58(4)120(187)166-137(173)200)238-86(73)46-230-264(215,216)251-74-27-95(174-37-59(5)121(188)167-138(174)201)239-87(74)47-231-265(217,218)252-75-28-96(175-38-60(6)122(189)168-139(175)202)240-88(75)48-232-266(219,220)253-76-29-97(176-39-61(7)123(190)169-140(176)203)241-89(76)49-233-267(221,222)256-79-32-101(180-54-153-108-116(180)158-132(148)162-127(108)194)244-90(79)50-229-260(207,208)249-69-22-98(234-80(69)40-181)177-51-150-105-113(177)155-129(145)159-124(105)191/h15-16,19-21,33-39,51-54,69-101,181-182H,11-14,17-18,22-32,40-50H2,1-10H3,(H,195,196)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,149,154,268)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H,167,188,201)(H,168,189,202)(H,169,190,203)(H3,145,155,159,191)(H3,146,156,160,192)(H3,147,157,161,193)(H3,148,158,162,194)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,257?,258?,259?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484880
(CHEMBL2012010)Show SMILES Cc1cn([C@H]2C[C@H](OP(C)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C140H167Br4N36O76P11S/c1-55-33-170(134(197)163-117(55)184)91-23-70(84(237-91)44-227-262(211,212)251-73-26-94(173-36-58(4)120(187)166-137(173)200)235-81(73)41-224-257(8,204)247-71-24-92(171-34-56(2)118(185)164-135(171)198)238-85(71)45-228-263(213,214)255-78-31-100(179-53-152-107-115(179)157-131(147)161-126(107)193)243-89(78)49-230-261(209,210)249-69-22-98(234-80(69)40-181)177-51-150-105-113(177)155-129(145)159-124(105)191)246-258(9,205)225-42-82-74(27-95(236-82)174-37-59(5)121(188)167-138(174)201)252-265(217,218)232-48-88-76(29-97(241-88)176-39-61(7)123(190)169-140(176)203)253-266(219,220)233-50-90-79(32-101(244-90)180-54-153-108-116(180)158-132(148)162-127(108)194)256-264(215,216)229-46-86-72(25-93(239-86)172-35-57(3)119(186)165-136(172)199)248-259(10,206)226-43-83-77(30-99(242-83)178-52-151-106-114(178)156-130(146)160-125(106)192)254-267(221,222)231-47-87-75(28-96(240-87)175-38-60(6)122(189)168-139(175)202)250-260(207,208)223-18-14-12-11-13-17-149-133(268)154-62-15-16-63(64(19-62)128(195)196)102-65-20-67(141)109(182)103(143)111(65)245-112-66(102)21-68(142)110(183)104(112)144/h15-16,19-21,33-39,51-54,69-101,181-182H,11-14,17-18,22-32,40-50H2,1-10H3,(H,195,196)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,149,154,268)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H,167,188,201)(H,168,189,202)(H,169,190,203)(H3,145,155,159,191)(H3,146,156,160,192)(H3,147,157,161,193)(H3,148,158,162,194)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,257?,258?,259?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50479373
(CHEMBL512021)Show InChI InChI=1S/C17H14N2O4/c20-15(8-11-4-2-1-3-5-11)18-13-7-6-12-9-16(21)19(23)17(22)14(12)10-13/h1-7,10,23H,8-9H2,(H,18,20) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484854
(CHEMBL2012009)Show SMILES Cc1cn([C@H]2C[C@H](OP(C)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(C)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C140H167Br4N36O76P11S/c1-55-33-170(134(197)163-117(55)184)91-23-70(82(236-91)42-225-258(9,205)248-72-25-93(172-35-57(3)119(186)165-136(172)199)238-84(72)44-227-262(211,212)254-77-30-99(178-52-151-106-114(178)156-130(146)160-125(106)192)242-88(77)48-228-261(209,210)249-69-22-98(234-80(69)40-181)177-51-150-105-113(177)155-129(145)159-124(105)191)246-257(8,204)224-41-81-71(24-92(235-81)171-34-56(2)118(185)164-135(171)198)247-259(10,206)226-43-83-73(26-94(237-83)173-36-58(4)120(187)166-137(173)200)251-263(213,214)230-46-86-75(28-96(240-86)175-38-60(6)122(189)168-139(175)202)252-264(215,216)233-50-90-79(32-101(244-90)180-54-153-108-116(180)158-132(148)162-127(108)194)256-267(221,222)231-47-87-76(29-97(241-87)176-39-61(7)123(190)169-140(176)203)253-265(217,218)232-49-89-78(31-100(243-89)179-53-152-107-115(179)157-131(147)161-126(107)193)255-266(219,220)229-45-85-74(27-95(239-85)174-37-59(5)121(188)167-138(174)201)250-260(207,208)223-18-14-12-11-13-17-149-133(268)154-62-15-16-63(64(19-62)128(195)196)102-65-20-67(141)109(182)103(143)111(65)245-112-66(102)21-68(142)110(183)104(112)144/h15-16,19-21,33-39,51-54,69-101,181-182H,11-14,17-18,22-32,40-50H2,1-10H3,(H,195,196)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,149,154,268)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H,167,188,201)(H,168,189,202)(H,169,190,203)(H3,145,155,159,191)(H3,146,156,160,192)(H3,147,157,161,193)(H3,148,158,162,194)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,257?,258?,259?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50480768
(CHEMBL559753)Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O Show InChI InChI=1S/C22H17BrFNO5/c1-2-30-22(29)20(27)10-19(26)17-12-25(11-13-3-6-15(24)7-4-13)18-8-5-14(23)9-16(18)21(17)28/h3-9,12H,2,10-11H2,1H3 | 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 |
Facult£s Universitaires Notre-Dame de la Paix
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium |
Bioorg Med Chem Lett 19: 4806-9 (2009)
Article DOI: 10.1016/j.bmcl.2009.06.044
BindingDB Entry DOI: 10.7270/Q2862K73 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50021581
(CHEMBL414850 | L-870810)Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA |
J Med Chem 51: 2575-9 (2008)
Article DOI: 10.1021/jm7011134
BindingDB Entry DOI: 10.7270/Q26M39K5 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50021581
(CHEMBL414850 | L-870810)Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3'-end processing activity |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50479372
(CHEMBL456326)Show InChI InChI=1S/C17H13FN2O4/c18-12-4-1-10(2-5-12)7-15(21)19-13-6-3-11-8-16(22)20(24)17(23)14(11)9-13/h1-6,9,24H,7-8H2,(H,19,21) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase |
J Med Chem 51: 7717-30 (2008)
Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50479187
(CHEMBL497672)Show SMILES OC(=O)\C=C\c1ccc(O)c2OC3C(C(=O)c4cc(O)c(O)cc34)c12 Show InChI InChI=1S/C18H12O7/c19-10-3-1-7(2-4-13(22)23)14-15-16(24)8-5-11(20)12(21)6-9(8)17(15)25-18(10)14/h1-6,15,17,19-21H,(H,22,23)/b4-2+ | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
UMR CNRS 8009
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase by overall integration assay |
Bioorg Med Chem Lett 18: 4736-40 (2008)
Article DOI: 10.1016/j.bmcl.2008.06.063
BindingDB Entry DOI: 10.7270/Q2Q24311 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50237838
((R)-3-(4,5-dihydroxy-2-nitrophenyl)-2-(3-(4,5-dihy...)Show SMILES OC(=O)[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)OC(=O)\C=C\c1cc(O)c(O)cc1[N+]([O-])=O Show InChI InChI=1S/C18H14N2O12/c21-12-3-8(10(19(28)29)6-14(12)23)1-2-17(25)32-16(18(26)27)5-9-4-13(22)15(24)7-11(9)20(30)31/h1-4,6-7,16,21-24H,5H2,(H,26,27)/b2-1+/t16-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA |
J Med Chem 51: 2575-9 (2008)
Article DOI: 10.1021/jm7011134
BindingDB Entry DOI: 10.7270/Q26M39K5 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50076273
((2R,3R)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)Show SMILES OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r| Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1 | PDB
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PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase using U5A/U5B double-stranded DNA as substrate by ELISA |
Eur J Med Chem 43: 2268-71 (2008)
Article DOI: 10.1016/j.ejmech.2007.12.013
BindingDB Entry DOI: 10.7270/Q2V69NCN |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484873
(CHEMBL2011885)Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCCOCC(O)COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1CO)n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C134H186N35O77P11/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-93(172)139-26-24-27-213-47-70(171)48-214-247(191,192)237-72-29-94(159-39-63(2)113(173)152-128(159)184)226-83(72)49-220-255(207,208)245-80-37-103(168-61-142-107-111(168)146-126(137)150-122(107)182)234-91(80)57-224-254(205,206)243-78-35-100(165-45-69(8)119(179)158-134(165)190)232-89(78)55-222-257(211,212)246-81-38-104(169-62-143-108-112(169)147-127(138)151-123(108)183)235-92(81)58-223-253(203,204)242-77-34-99(164-44-68(7)118(178)157-133(164)189)230-87(77)53-219-251(199,200)240-75-32-97(162-42-66(5)116(176)155-131(162)187)228-85(75)51-217-249(195,196)238-73-30-95(160-40-64(3)114(174)153-129(160)185)227-84(73)50-216-250(197,198)239-74-31-96(161-41-65(4)115(175)154-130(161)186)229-86(74)52-218-252(201,202)241-76-33-98(163-43-67(6)117(177)156-132(163)188)231-88(76)54-221-256(209,210)244-79-36-102(167-60-141-106-110(167)145-125(136)149-121(106)181)233-90(79)56-215-248(193,194)236-71-28-101(225-82(71)46-170)166-59-140-105-109(166)144-124(135)148-120(105)180/h16-17,39-45,59-62,70-92,94-104,170-171H,9-15,18-38,46-58H2,1-8H3,(H,139,172)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,152,173,184)(H,153,174,185)(H,154,175,186)(H,155,176,187)(H,156,177,188)(H,157,178,189)(H,158,179,190)(H3,135,144,148,180)(H3,136,145,149,181)(H3,137,146,150,182)(H3,138,147,151,183)/b17-16-/t70?,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
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UniChem
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PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50479986
(CHEMBL445821 | Rac-Fukiic Acid)Show InChI InChI=1S/C11H12O8/c12-6-2-1-5(3-7(6)13)4-11(19,10(17)18)8(14)9(15)16/h1-3,8,12-14,19H,4H2,(H,15,16)(H,17,18) | PDB
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UniChem
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| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille 1
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase using U5A/U5B double-stranded DNA as substrate by ELISA |
Eur J Med Chem 43: 2268-71 (2008)
Article DOI: 10.1016/j.ejmech.2007.12.013
BindingDB Entry DOI: 10.7270/Q2V69NCN |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484876
(CHEMBL2012130)Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(C(O)=O)c(c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4oc4c(Cl)c(=O)c(Cl)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r,wU:4.3,17.187,28.177,50.154,52.56,41.44,30.32,19.20,8.8,39.164,wD:6.6,15.14,26.26,37.38,48.50,(45.56,3.11,;46.89,2.32,;46.9,.78,;48.24,.01,;48.25,-1.55,;49.52,-2.44,;49.07,-3.91,;50,-5.16,;47.52,-3.94,;46.78,-5.3,;45.23,-5.33,;44.48,-6.69,;45.83,-7.43,;44.5,-8.23,;42.94,-6.7,;42.02,-5.46,;42.47,-3.98,;41.2,-3.08,;39.97,-4.02,;40.47,-5.48,;39.72,-6.85,;38.18,-6.88,;37.44,-8.24,;38.78,-8.98,;37.45,-9.77,;35.89,-8.25,;34.96,-7.02,;35.42,-5.54,;34.15,-4.64,;32.92,-5.58,;33.41,-7.04,;32.66,-8.4,;31.11,-8.43,;30.37,-9.78,;31.72,-10.54,;30.39,-11.33,;28.83,-9.8,;27.9,-8.57,;28.36,-7.09,;27.09,-6.2,;25.86,-7.13,;26.35,-8.59,;25.61,-9.94,;24.06,-9.97,;23.32,-11.32,;24.66,-12.07,;23.33,-12.87,;21.77,-11.35,;20.85,-10.1,;21.3,-8.64,;20.03,-7.74,;18.8,-8.68,;19.3,-10.13,;18.55,-11.49,;17,-11.52,;16.27,-10.17,;16.7,-8.7,;17.81,-10.22,;14.73,-10.21,;13.93,-8.89,;12.39,-8.93,;11.59,-7.61,;10.05,-7.65,;9.32,-9,;10.05,-10.36,;7.97,-9.75,;8.24,-7.9,;6.7,-7.89,;5.94,-6.55,;6.72,-5.22,;5.97,-3.89,;4.43,-3.91,;3.98,-5.38,;2.89,-3.84,;3.71,-2.55,;2.18,-2.58,;1.39,-1.26,;-.15,-1.28,;-.94,.04,;-2.47,.02,;-2.92,-1.44,;-4.01,.09,;-3.19,1.38,;-4.73,1.36,;-5.52,2.68,;-7.05,2.66,;-7.83,3.98,;-9.37,3.96,;-9.83,2.5,;-10.91,4.03,;-10.1,5.32,;-11.64,5.29,;-12.43,6.62,;-13.97,6.6,;-14.76,7.93,;-16.3,7.92,;-16.74,6.43,;-17.83,7.97,;-17.02,9.28,;-18.55,9.32,;-19.28,10.68,;-20.82,10.74,;-21.53,12.09,;-20.72,13.41,;-20.67,14.95,;-19.36,14.14,;-22.03,14.22,;-21.98,15.76,;-23.29,16.57,;-23.25,18.1,;-24.55,18.91,;-24.51,20.45,;-25.81,21.26,;-25.77,22.79,;-24.42,23.54,;-23.1,22.73,;-24.37,25.06,;-25.68,25.86,;-25.64,27.4,;-26.96,28.21,;-24.28,28.13,;-24.24,29.68,;-25.55,30.48,;-22.94,28.87,;-22.97,27.34,;-23.02,25.8,;-21.71,24.99,;-21.62,28.06,;-20.31,27.26,;-20.36,25.75,;-19.07,24.94,;-19.12,23.39,;-17.72,25.66,;-16.41,24.84,;-17.67,27.19,;-16.31,27.91,;-18.96,27.99,;-18.91,29.52,;-20.23,30.34,;-20.17,31.85,;-18.82,32.58,;-21.49,32.68,;-21.44,34.21,;-22.85,31.95,;-24.16,32.75,;-22.88,30.39,;-21.58,29.61,;20,-6.2,;18.63,-5.45,;18.61,-3.9,;17.27,-3.14,;19.94,-3.1,;19.92,-1.55,;21.3,-3.85,;21.32,-5.41,;22.67,-6.15,;27.06,-4.66,;25.65,-4.05,;25.79,-2.51,;27.3,-2.18,;28.08,-3.5,;29.61,-3.49,;30.37,-2.15,;31.91,-2.14,;29.59,-.83,;28.05,-.84,;27.26,.5,;34.12,-3.1,;32.79,-2.33,;32.79,-.78,;31.45,-.01,;34.12,-.01,;34.11,1.54,;35.45,-.77,;35.45,-2.32,;36.79,-3.09,;41.18,-1.54,;39.77,-.93,;39.91,.61,;41.41,.95,;42.2,-.38,;43.73,-.37,;44.49,.97,;46.03,.99,;43.71,2.3,;42.17,2.29,;41.37,3.6,;47.03,-2.48,;49.57,.79,;50.89,.02,;49.57,2.34,;48.23,3.1,;48.23,4.64,)| Show InChI InChI=1S/C95H124Cl6N17O64P11/c1-46-36-114(93(130)111-84(46)122)65-31-55(119)60(173-65)39-169-190(147,148)181-58-34-68(117-44-105-76-82(117)107-91(102)109-88(76)126)176-63(58)42-172-192(151,152)180-57-33-67(116-38-48(3)86(124)113-95(116)132)175-62(57)41-170-193(153,154)182-59-35-69(118-45-106-77-83(118)108-92(103)110-89(77)127)177-64(59)43-171-191(149,150)179-56-32-66(115-37-47(2)85(123)112-94(115)131)174-61(56)40-168-189(145,146)167-27-13-26-166-188(143,144)165-25-12-24-164-187(141,142)163-23-11-22-162-186(139,140)161-21-10-20-160-185(137,138)159-19-9-18-158-184(135,136)157-17-8-16-156-183(133,134)155-15-7-5-4-6-14-104-87(125)51-30-52(96)71(90(128)129)72(73(51)99)70-49-28-53(97)78(120)74(100)80(49)178-81-50(70)29-54(98)79(121)75(81)101/h28-30,36-38,44-45,55-69,119-120H,4-27,31-35,39-43H2,1-3H3,(H,104,125)(H,128,129)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,111,122,130)(H,112,123,131)(H,113,124,132)(H3,102,107,109,126)(H3,103,108,110,127)/t55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484879
(CHEMBL2012128)Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(C(O)=O)c(c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4oc4c(Cl)c(=O)c(Cl)cc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r,wU:83.214,94.204,4.3,118.128,116.178,107.116,105.191,96.104,85.92,74.80,63.68,52.56,41.44,30.32,19.20,8.8,wD:26.26,37.38,48.50,59.62,70.74,81.86,92.98,6.6,114.122,103.110,15.14,(64.42,12.65,;65.74,11.85,;65.72,10.31,;67.04,9.53,;67.04,7.99,;68.28,7.06,;67.8,5.6,;68.72,4.34,;66.26,5.6,;65.5,4.26,;63.96,4.25,;63.2,2.91,;64.53,2.14,;63.19,1.37,;61.66,2.92,;60.76,4.17,;61.23,5.64,;59.98,6.55,;58.74,5.64,;59.22,4.17,;58.45,2.83,;56.91,2.82,;56.15,1.48,;57.47,.71,;56.14,-.06,;54.61,1.49,;53.7,2.73,;54.18,4.2,;52.93,5.11,;51.69,4.2,;52.16,2.73,;51.39,1.39,;49.85,1.38,;49.09,.04,;50.42,-.73,;49.08,-1.5,;47.55,.05,;46.64,1.3,;47.12,2.76,;45.87,3.67,;44.63,2.76,;45.1,1.3,;44.34,-.04,;42.8,-.05,;42.03,-1.38,;43.36,-2.16,;42.02,-2.92,;40.49,-1.38,;39.59,-.13,;40.07,1.33,;38.82,2.24,;37.57,1.33,;38.05,-.13,;37.28,-1.47,;35.74,-1.48,;34.98,-2.81,;36.31,-3.59,;34.98,-4.36,;33.44,-2.81,;32.53,-1.57,;33.01,-.1,;31.77,.81,;30.52,-.1,;30.99,-1.57,;30.23,-2.9,;28.69,-2.91,;27.93,-4.25,;29.26,-5.02,;27.92,-5.79,;26.39,-4.24,;25.49,-3,;25.96,-1.53,;24.71,-.62,;23.47,-1.53,;23.95,-3,;23.18,-4.33,;21.64,-4.34,;20.88,-5.68,;22.2,-6.45,;20.87,-7.22,;19.34,-5.68,;18.43,-4.43,;18.91,-2.97,;17.66,-2.06,;16.42,-2.97,;16.89,-4.43,;16.12,-5.77,;14.58,-5.78,;13.82,-7.12,;15.15,-7.89,;13.81,-8.66,;12.28,-7.12,;11.37,-5.87,;11.85,-4.4,;10.6,-3.5,;9.36,-4.4,;9.83,-5.87,;9.07,-7.21,;7.53,-7.22,;6.76,-8.56,;8.09,-9.33,;6.75,-10.1,;5.22,-8.56,;4.31,-7.3,;4.79,-5.84,;3.54,-4.93,;2.3,-5.84,;2.77,-7.3,;2.01,-8.64,;.46,-8.65,;-.29,-9.99,;1.04,-10.76,;-.3,-11.53,;-1.83,-9.99,;-2.75,-8.75,;-2.28,-7.28,;-3.53,-6.39,;-4.77,-7.29,;-4.29,-8.77,;-4.91,-10.17,;-6.45,-10.17,;-7.21,-8.84,;-8.55,-8.07,;-7.22,-7.3,;-8.54,-9.61,;-9.87,-8.85,;-11.2,-9.62,;-12.53,-8.85,;-13.86,-9.62,;-15.19,-8.86,;-16.51,-9.63,;-17.85,-8.87,;-17.85,-7.34,;-16.53,-6.56,;-19.19,-6.58,;-20.49,-7.35,;-21.82,-6.6,;-23.15,-7.38,;-21.84,-5.06,;-23.17,-4.3,;-24.49,-5.08,;-21.85,-3.54,;-20.52,-4.28,;-19.19,-5.04,;-17.86,-4.27,;-20.53,-2.75,;-19.21,-1.97,;-17.9,-2.73,;-16.59,-1.97,;-15.25,-2.74,;-16.59,-.45,;-15.25,.31,;-17.9,.31,;-17.9,1.85,;-19.21,-.45,;-20.53,.32,;-21.87,-.46,;-23.18,.3,;-23.18,1.83,;-24.53,-.47,;-25.85,.29,;-24.52,-2.01,;-25.83,-2.78,;-23.16,-2.77,;-21.87,-1.99,;-3.54,-4.85,;-4.94,-4.22,;-4.78,-2.69,;-3.27,-2.38,;-2.51,-3.71,;-.99,-3.72,;-.21,-2.4,;1.32,-2.42,;-.97,-1.07,;-2.5,-1.06,;-3.26,.27,;3.55,-3.39,;2.15,-2.76,;2.32,-1.24,;3.82,-.92,;4.58,-2.26,;6.1,-2.27,;6.88,-.95,;8.42,-.96,;6.13,.39,;4.59,.4,;3.83,1.73,;10.6,-1.96,;9.25,-1.18,;9.25,.36,;7.93,1.13,;10.59,1.13,;10.59,2.67,;11.93,.37,;11.93,-1.18,;13.26,-1.95,;17.65,-.52,;16.31,.26,;16.31,1.8,;14.99,2.57,;17.65,2.57,;17.65,4.11,;18.99,1.81,;18.99,.26,;20.32,-.51,;65.79,7.06,;68.38,10.28,;69.7,9.5,;68.4,11.82,;67.08,12.6,;67.1,14.13,)| Show InChI InChI=1S/C107H136Cl6N17O70P11/c1-46-30-126(105(142)123-96(46)134)77-25-55(131)66(185-77)33-175-202(147,148)191-56-8-16-167-67(56)34-176-203(149,150)192-57-9-17-168-68(57)35-177-204(151,152)193-58-10-18-169-69(58)36-178-205(153,154)194-59-11-19-170-70(59)37-179-206(155,156)195-60-12-20-171-71(60)38-180-207(157,158)196-61-13-21-172-72(61)39-181-208(159,160)197-62-26-78(127-31-47(2)97(135)124-106(127)143)186-74(62)41-182-209(161,162)198-63-27-79(128-32-48(3)98(136)125-107(128)144)187-75(63)42-183-210(163,164)200-65-29-81(130-45-118-89-95(130)120-104(115)122-101(89)139)189-76(65)43-184-211(165,166)199-64-28-80(129-44-117-88-94(129)119-103(114)121-100(88)138)188-73(64)40-174-201(145,146)173-15-7-5-4-6-14-116-99(137)51-24-52(108)83(102(140)141)84(85(51)111)82-49-22-53(109)90(132)86(112)92(49)190-93-50(82)23-54(110)91(133)87(93)113/h22-24,30-32,44-45,55-81,131-132H,4-21,25-29,33-43H2,1-3H3,(H,116,137)(H,140,141)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,123,134,142)(H,124,135,143)(H,125,136,144)(H3,114,119,121,138)(H3,115,120,122,139)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50065797
(CHEMBL329488 | Sodium; 8-hydroxy-2-[(E)-2-(3,4,5-t...)Show SMILES Oc1cc(\C=C\c2ccc3ccc(C([O-])=O)c(O)c3n2)cc(O)c1O Show InChI InChI=1S/C18H13NO6/c20-13-7-9(8-14(21)17(13)23)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)19-11/h1-8,20-23H,(H,24,25)/p-1/b4-1+ | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
Université Paris-Sud
Curated by ChEMBL
| Assay Description
HIV integrase inhibitory potency of the compound was evaluated as IC50 on 3' processing of target DNA. |
J Med Chem 41: 2846-57 (1998)
Article DOI: 10.1021/jm980043e
BindingDB Entry DOI: 10.7270/Q21Z43JH |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484857
(CHEMBL2012127)Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(C(O)=O)c(c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4oc4c(Cl)c(=O)c(Cl)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r,wU:28.201,50.178,4.3,118.128,107.116,96.104,85.92,74.80,63.68,52.56,41.44,17.211,30.32,19.20,8.8,39.188,wD:26.26,37.38,48.50,59.62,70.74,81.86,92.98,6.6,114.122,103.110,15.14,(67.91,-21.93,;69.23,-22.72,;69.21,-24.26,;70.53,-25.05,;70.52,-26.59,;71.77,-27.5,;71.29,-28.96,;72.2,-30.22,;69.75,-28.96,;68.99,-30.3,;67.45,-30.31,;66.68,-31.65,;68.01,-32.42,;66.68,-33.19,;65.14,-31.64,;64.25,-30.39,;64.72,-28.92,;63.47,-28.01,;62.23,-28.92,;62.7,-30.39,;61.94,-31.73,;60.4,-31.74,;59.64,-33.08,;60.96,-33.85,;59.63,-34.62,;58.1,-33.07,;57.19,-31.83,;57.67,-30.36,;56.42,-29.45,;55.18,-30.36,;55.65,-31.83,;54.88,-33.17,;53.34,-33.18,;52.58,-34.52,;53.91,-35.29,;52.57,-36.06,;51.04,-34.51,;50.13,-33.26,;50.62,-31.8,;49.37,-30.89,;48.12,-31.8,;48.59,-33.26,;47.83,-34.6,;46.29,-34.61,;45.53,-35.94,;46.86,-36.72,;45.52,-37.48,;43.99,-35.94,;43.09,-34.69,;43.57,-33.23,;42.31,-32.32,;41.07,-33.23,;41.55,-34.69,;40.78,-36.03,;39.24,-36.04,;38.48,-37.37,;39.81,-38.15,;38.47,-38.91,;36.94,-37.37,;36.04,-36.13,;36.51,-34.66,;35.27,-33.75,;34.03,-34.66,;34.49,-36.13,;33.74,-37.46,;32.2,-37.47,;31.43,-38.81,;32.76,-39.58,;31.42,-40.35,;29.89,-38.8,;28.99,-37.56,;29.47,-36.09,;28.22,-35.18,;26.97,-36.09,;27.45,-37.56,;26.68,-38.89,;25.14,-38.9,;24.38,-40.24,;25.71,-41.01,;24.38,-41.78,;22.84,-40.24,;21.94,-38.99,;22.41,-37.53,;21.16,-36.62,;19.93,-37.53,;20.4,-38.99,;19.63,-40.33,;18.09,-40.34,;17.33,-41.67,;18.66,-42.45,;17.32,-43.21,;15.79,-41.67,;14.88,-40.43,;15.36,-38.96,;14.11,-38.06,;12.87,-38.96,;13.34,-40.43,;12.58,-41.77,;11.04,-41.77,;10.27,-43.11,;11.6,-43.89,;10.26,-44.65,;8.73,-43.11,;7.83,-41.86,;8.3,-40.39,;7.05,-39.49,;5.81,-40.39,;6.29,-41.86,;5.52,-43.2,;3.98,-43.21,;3.22,-44.55,;4.55,-45.32,;3.21,-46.09,;1.68,-44.55,;.76,-43.31,;1.23,-41.84,;-.01,-40.95,;-1.26,-41.85,;-.77,-43.32,;-1.39,-44.73,;-2.93,-44.72,;-3.7,-43.39,;-5.03,-42.63,;-3.71,-41.86,;-5.02,-44.17,;-6.35,-43.4,;-7.68,-44.17,;-9.01,-43.41,;-10.33,-44.18,;-11.67,-43.42,;-12.99,-44.19,;-14.32,-43.43,;-14.33,-41.89,;-13.01,-41.12,;-15.66,-41.13,;-16.97,-41.91,;-18.3,-41.16,;-19.63,-41.94,;-18.32,-39.62,;-19.64,-38.86,;-20.96,-39.64,;-18.33,-38.1,;-17,-38.84,;-15.66,-39.6,;-14.34,-38.83,;-17,-37.31,;-15.69,-36.53,;-14.38,-37.29,;-13.07,-36.53,;-11.73,-37.3,;-13.07,-35.01,;-11.73,-34.25,;-14.38,-34.25,;-14.38,-32.71,;-15.69,-35.01,;-17.01,-34.24,;-18.35,-35.02,;-19.65,-34.26,;-19.66,-32.73,;-21,-35.03,;-22.32,-34.27,;-21,-36.57,;-22.31,-37.34,;-19.64,-37.33,;-18.34,-36.55,;42.31,-30.78,;40.96,-30.01,;40.96,-28.47,;39.64,-27.69,;42.3,-27.7,;42.3,-26.15,;43.64,-28.46,;43.64,-30.01,;44.97,-30.77,;49.36,-29.36,;47.97,-28.72,;48.13,-27.2,;49.64,-26.89,;50.4,-28.22,;51.92,-28.23,;52.7,-26.91,;54.23,-26.92,;51.94,-25.58,;50.4,-25.57,;49.64,-24.23,;56.42,-27.91,;55.11,-27.13,;55.13,-25.59,;53.8,-24.79,;56.46,-24.84,;56.48,-23.3,;57.78,-25.62,;57.75,-27.16,;59.08,-27.94,;63.48,-26.47,;62.08,-25.84,;62.24,-24.32,;63.75,-24,;64.51,-25.34,;66.03,-25.35,;66.81,-24.03,;68.34,-24.04,;66.05,-22.7,;64.51,-22.68,;63.76,-21.35,;69.28,-27.5,;71.86,-24.3,;73.18,-25.08,;71.89,-22.75,;70.57,-21.97,;70.59,-20.43,)| Show InChI InChI=1S/C107H136Cl6N17O70P11/c1-46-30-126(105(142)123-96(46)134)77-25-55(131)66(185-77)33-175-208(159,160)199-64-28-80(129-44-117-88-94(129)119-103(114)121-100(88)138)188-75(64)42-183-210(163,164)198-63-27-79(128-32-48(3)98(136)125-107(128)144)187-74(63)41-182-211(165,166)200-65-29-81(130-45-118-89-95(130)120-104(115)122-101(89)139)189-76(65)43-184-209(161,162)197-62-26-78(127-31-47(2)97(135)124-106(127)143)186-73(62)40-181-207(157,158)196-61-13-21-172-72(61)39-180-206(155,156)195-60-12-20-171-71(60)38-179-205(153,154)194-59-11-19-170-70(59)37-178-204(151,152)193-58-10-18-169-69(58)36-177-203(149,150)192-57-9-17-168-68(57)35-176-202(147,148)191-56-8-16-167-67(56)34-174-201(145,146)173-15-7-5-4-6-14-116-99(137)51-24-52(108)83(102(140)141)84(85(51)111)82-49-22-53(109)90(132)86(112)92(49)190-93-50(82)23-54(110)91(133)87(93)113/h22-24,30-32,44-45,55-81,131-132H,4-21,25-29,33-43H2,1-3H3,(H,116,137)(H,140,141)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,123,134,142)(H,124,135,143)(H,125,136,144)(H3,114,119,121,138)(H3,115,120,122,139)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
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