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Compile Data Set for Download or QSAR

Found 310 hits Enz. Inhib. hit(s) with Target = 'Envelope polyprotein GP160' AND taxid = 11706   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109354
PNG
(CHEMBL3600949)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C185H291N55O58/c1-23-87(10)143(238-155(271)99(22)213-157(273)110(41-32-70-200-182(192)193)221-176(292)129(81-142(260)261)236-174(290)127(79-102-83-205-108-39-29-27-37-105(102)108)233-154(270)97(20)211-159(275)117(52-62-135(246)247)219-156(272)106(187)78-101-82-204-107-38-28-26-36-104(101)107)178(294)215-98(21)151(267)218-120(55-65-138(252)253)169(285)234-126(77-100-45-47-103(241)48-46-100)172(288)214-92(15)148(264)206-93(16)149(265)216-113(44-35-73-203-185(198)199)171(287)239-144(88(11)24-2)180(296)230-119(54-64-137(250)251)161(277)212-96(19)153(269)232-125(75-85(6)7)177(293)240-145(89(12)25-3)179(295)229-111(42-33-71-201-183(194)195)158(274)209-90(13)146(262)207-94(17)150(266)217-114(49-59-131(188)242)164(280)226-122(57-67-140(256)257)168(284)224-115(50-60-132(189)243)165(281)223-116(51-61-133(190)244)166(282)227-121(56-66-139(254)255)167(283)220-109(40-30-31-69-186)163(279)235-128(80-134(191)245)175(291)228-118(53-63-136(248)249)160(276)210-91(14)147(263)208-95(18)152(268)231-124(74-84(4)5)173(289)222-112(43-34-72-202-184(196)197)162(278)225-123(58-68-141(258)259)170(286)237-130(181(297)298)76-86(8)9/h26-29,36-39,45-48,82-99,106,109-130,143-145,204-205,241H,23-25,30-35,40-44,49-81,186-187H2,1-22H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,245)(H,206,264)(H,207,262)(H,208,263)(H,209,274)(H,210,276)(H,211,275)(H,212,277)(H,213,273)(H,214,288)(H,215,294)(H,216,265)(H,217,266)(H,218,267)(H,219,272)(H,220,283)(H,221,292)(H,222,289)(H,223,281)(H,224,284)(H,225,278)(H,226,280)(H,227,282)(H,228,291)(H,229,295)(H,230,296)(H,231,268)(H,232,269)(H,233,270)(H,234,285)(H,235,279)(H,236,290)(H,237,286)(H,238,271)(H,239,287)(H,240,293)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,297,298)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,143-,144-,145-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 0.340n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109364
PNG
(CHEMBL529902)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C184H280N50O64S/c1-17-87(12)146(179(293)215-112(46-57-143(258)259)158(272)209-111(45-56-142(256)257)162(276)228-127(79-235)176(290)214-106(40-51-133(190)243)159(273)222-122(72-135(192)245)168(282)212-105(39-50-132(189)242)155(269)205-103(37-48-130(187)240)153(267)207-107(41-52-138(248)249)156(270)203-101(31-24-25-60-185)152(266)221-121(71-134(191)244)169(283)213-108(42-53-139(250)251)157(271)206-104(38-49-131(188)241)154(268)208-109(43-54-140(252)253)160(274)216-115(63-83(4)5)165(279)227-126(183(297)298)66-86(10)11)232-173(287)116(64-84(6)7)217-177(291)128(80-236)229-167(281)120(70-94-78-197-82-201-94)225-180(294)148(89(14)19-3)233-174(288)117(65-85(8)9)218-178(292)129(81-237)230-182(296)149(90(15)238)234-175(289)118(67-91-33-35-95(239)36-34-91)219-170(284)123(73-136(193)246)223-171(285)124(74-137(194)247)226-181(295)147(88(13)18-2)231-164(278)113(47-58-144(260)261)211-151(265)102(32-26-61-198-184(195)196)204-172(286)125(75-145(262)263)224-166(280)119(69-93-77-200-100-30-23-21-28-97(93)100)220-161(275)110(44-55-141(254)255)210-163(277)114(59-62-299-16)202-150(264)98(186)68-92-76-199-99-29-22-20-27-96(92)99/h20-23,27-30,33-36,76-78,82-90,98,101-129,146-149,199-200,235-239H,17-19,24-26,31-32,37-75,79-81,185-186H2,1-16H3,(H2,187,240)(H2,188,241)(H2,189,242)(H2,190,243)(H2,191,244)(H2,192,245)(H2,193,246)(H2,194,247)(H,197,201)(H,202,264)(H,203,270)(H,204,286)(H,205,269)(H,206,271)(H,207,267)(H,208,268)(H,209,272)(H,210,277)(H,211,265)(H,212,282)(H,213,283)(H,214,290)(H,215,293)(H,216,274)(H,217,291)(H,218,292)(H,219,284)(H,220,275)(H,221,266)(H,222,273)(H,223,285)(H,224,280)(H,225,294)(H,226,295)(H,227,279)(H,228,276)(H,229,281)(H,230,296)(H,231,278)(H,232,287)(H,233,288)(H,234,289)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,297,298)(H4,195,196,198)/t87-,88-,89-,90+,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,146-,147-,148-,149-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 0.350n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109363
PNG
(CHEMBL3600950)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C192H294N52O68S/c1-19-89(12)151(186(306)223-115(48-59-147(270)271)163(283)216-114(47-58-146(268)269)167(287)237-131(81-245)182(302)221-109(42-53-137(197)255)164(284)230-126(74-139(199)257)174(294)219-108(41-52-136(196)254)160(280)212-106(39-50-134(194)252)158(278)214-110(43-54-142(260)261)161(281)210-104(33-26-27-62-193)157(277)229-125(73-138(198)256)175(295)220-111(44-55-143(262)263)162(282)213-107(40-51-135(195)253)159(279)215-112(45-56-144(264)265)165(285)224-118(65-85(4)5)170(290)236-130(191(311)312)68-88(10)11)241-179(299)119(66-86(6)7)225-183(303)132(82-246)238-173(293)124(72-98-80-205-84-209-98)234-187(307)153(91(14)21-3)242-180(300)120(67-87(8)9)226-184(304)133(83-247)239-190(310)154(93(16)249)243-181(301)121(69-95-35-37-99(251)38-36-95)227-176(296)127(75-140(200)258)231-177(297)128(76-141(201)259)235-188(308)152(90(13)20-2)240-169(289)116(49-60-148(272)273)218-156(276)105(34-28-63-206-192(203)204)211-178(298)129(77-149(274)275)232-172(292)122(70-96-78-207-102-31-24-22-29-100(96)102)228-166(286)113(46-57-145(266)267)217-168(288)117(61-64-313-18)222-171(291)123(71-97-79-208-103-32-25-23-30-101(97)103)233-189(309)155(94(17)250)244-185(305)150(202)92(15)248/h22-25,29-32,35-38,78-80,84-94,104-133,150-155,207-208,245-251H,19-21,26-28,33-34,39-77,81-83,193,202H2,1-18H3,(H2,194,252)(H2,195,253)(H2,196,254)(H2,197,255)(H2,198,256)(H2,199,257)(H2,200,258)(H2,201,259)(H,205,209)(H,210,281)(H,211,298)(H,212,280)(H,213,282)(H,214,278)(H,215,279)(H,216,283)(H,217,288)(H,218,276)(H,219,294)(H,220,295)(H,221,302)(H,222,291)(H,223,306)(H,224,285)(H,225,303)(H,226,304)(H,227,296)(H,228,286)(H,229,277)(H,230,284)(H,231,297)(H,232,292)(H,233,309)(H,234,307)(H,235,308)(H,236,290)(H,237,287)(H,238,293)(H,239,310)(H,240,289)(H,241,299)(H,242,300)(H,243,301)(H,244,305)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,311,312)(H4,203,204,206)/t89-,90-,91-,92+,93+,94+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,150-,151-,152-,153-,154-,155-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 0.440n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 0.560n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109355
PNG
(CHEMBL428607)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C193H305N57O62/c1-25-89(10)148(247-161(283)101(22)221-162(284)113(43-34-72-208-190(200)201)228-182(304)133(83-146(272)273)244-180(302)130(80-105-84-212-110-40-30-28-38-108(105)110)241-160(282)99(20)219-165(287)120(54-64-139(258)259)235-179(301)131(81-106-85-213-111-41-31-29-39-109(106)111)245-188(310)151(103(24)252)250-184(306)147(199)102(23)251)185(307)223-100(21)157(279)226-123(57-67-142(264)265)174(296)242-129(79-104-47-49-107(253)50-48-104)177(299)222-94(15)154(276)214-95(16)155(277)224-116(46-37-75-211-193(206)207)176(298)248-149(90(11)26-2)187(309)238-122(56-66-141(262)263)166(288)220-98(19)159(281)240-128(77-87(6)7)183(305)249-150(91(12)27-3)186(308)237-114(44-35-73-209-191(202)203)163(285)217-92(13)152(274)215-96(17)156(278)225-117(51-61-135(195)254)169(291)233-125(59-69-144(268)269)173(295)231-118(52-62-136(196)255)170(292)230-119(53-63-137(197)256)171(293)234-124(58-68-143(266)267)172(294)227-112(42-32-33-71-194)168(290)243-132(82-138(198)257)181(303)236-121(55-65-140(260)261)164(286)218-93(14)153(275)216-97(18)158(280)239-127(76-86(4)5)178(300)229-115(45-36-74-210-192(204)205)167(289)232-126(60-70-145(270)271)175(297)246-134(189(311)312)78-88(8)9/h28-31,38-41,47-50,84-103,112-134,147-151,212-213,251-253H,25-27,32-37,42-46,51-83,194,199H2,1-24H3,(H2,195,254)(H2,196,255)(H2,197,256)(H2,198,257)(H,214,276)(H,215,274)(H,216,275)(H,217,285)(H,218,286)(H,219,287)(H,220,288)(H,221,284)(H,222,299)(H,223,307)(H,224,277)(H,225,278)(H,226,279)(H,227,294)(H,228,304)(H,229,300)(H,230,292)(H,231,295)(H,232,289)(H,233,291)(H,234,293)(H,235,301)(H,236,303)(H,237,308)(H,238,309)(H,239,280)(H,240,281)(H,241,282)(H,242,296)(H,243,290)(H,244,302)(H,245,310)(H,246,297)(H,247,283)(H,248,298)(H,249,305)(H,250,306)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)(H4,206,207,211)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,147-,148-,149-,150-,151-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 0.840n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109358
PNG
(CHEMBL411406)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C194H307N57O61S/c1-25-91(10)149(248-162(283)103(22)222-164(285)115(43-34-73-209-191(201)202)229-184(305)135(85-148(272)273)245-182(303)132(82-106-86-213-112-40-30-28-38-109(106)112)242-161(282)101(20)220-167(288)122(54-64-141(258)259)236-181(302)133(83-107-87-214-113-41-31-29-39-110(107)113)246-189(310)152(104(23)252)251-163(284)111(196)71-77-313-24)186(307)224-102(21)158(279)227-125(57-67-144(264)265)176(297)243-131(81-105-47-49-108(253)50-48-105)179(300)223-96(15)155(276)215-97(16)156(277)225-118(46-37-76-212-194(207)208)178(299)249-150(92(11)26-2)188(309)239-124(56-66-143(262)263)168(289)221-100(19)160(281)241-130(79-89(6)7)185(306)250-151(93(12)27-3)187(308)238-116(44-35-74-210-192(203)204)165(286)218-94(13)153(274)216-98(17)157(278)226-119(51-61-137(197)254)171(292)234-127(59-69-146(268)269)175(296)232-120(52-62-138(198)255)172(293)231-121(53-63-139(199)256)173(294)235-126(58-68-145(266)267)174(295)228-114(42-32-33-72-195)170(291)244-134(84-140(200)257)183(304)237-123(55-65-142(260)261)166(287)219-95(14)154(275)217-99(18)159(280)240-129(78-88(4)5)180(301)230-117(45-36-75-211-193(205)206)169(290)233-128(60-70-147(270)271)177(298)247-136(190(311)312)80-90(8)9/h28-31,38-41,47-50,86-104,111,114-136,149-152,213-214,252-253H,25-27,32-37,42-46,51-85,195-196H2,1-24H3,(H2,197,254)(H2,198,255)(H2,199,256)(H2,200,257)(H,215,276)(H,216,274)(H,217,275)(H,218,286)(H,219,287)(H,220,288)(H,221,289)(H,222,285)(H,223,300)(H,224,307)(H,225,277)(H,226,278)(H,227,279)(H,228,295)(H,229,305)(H,230,301)(H,231,293)(H,232,296)(H,233,290)(H,234,292)(H,235,294)(H,236,302)(H,237,304)(H,238,308)(H,239,309)(H,240,280)(H,241,281)(H,242,282)(H,243,297)(H,244,291)(H,245,303)(H,246,310)(H,247,298)(H,248,283)(H,249,299)(H,250,306)(H,251,284)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)(H4,207,208,212)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+,111-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,149-,150-,151-,152-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 0.860n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 1.71n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 45 mg/ml human ...


Citation and Details
More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 1.97n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of alpha-acid glyc...


Citation and Details
More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 1.99n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 1 mg/ml alpha-a...


Citation and Details
More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109361
PNG
(CHEMBL3600952)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1/C126H193N27O39S/c1-12-65(6)101(149-115(180)81(33-21-25-54-129)134-107(172)79(31-19-23-52-127)136-119(184)93(61-100(169)170)147-118(183)91(59-71-62-132-77-29-17-15-27-74(71)77)146-114(179)86(42-48-97(163)164)137-109(174)83(39-45-94(157)158)140-117(182)92(60-72-63-133-78-30-18-16-28-75(72)78)148-125(190)104(68(9)154)152-106(171)76(131)51-56-193-11)122(187)143-88(44-50-99(167)168)111(176)139-85(41-47-96(161)162)113(178)145-90(58-70-35-37-73(156)38-36-70)121(186)153-105(69(10)155)124(189)141-80(32-20-24-53-128)108(173)135-82(34-22-26-55-130)116(181)150-102(66(7)13-2)123(188)142-87(43-49-98(165)166)110(175)138-84(40-46-95(159)160)112(177)144-89(57-64(4)5)120(185)151-103(126(191)192)67(8)14-3/h15-18,27-30,35-38,62-69,76,79-93,101-105,132-133,154-156H,12-14,19-26,31-34,39-61,127-131H2,1-11H3,(H,134,172)(H,135,173)(H,136,184)(H,137,174)(H,138,175)(H,139,176)(H,140,182)(H,141,189)(H,142,188)(H,143,187)(H,144,177)(H,145,178)(H,146,179)(H,147,183)(H,148,190)(H,149,180)(H,150,181)(H,151,185)(H,152,171)(H,153,186)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,191,192)/t65-,66-,67-,68+,69+,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,103-,104-,105-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109362
PNG
(CHEMBL3600951)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1/C141H222N32O43S/c1-12-74(6)113(169-129(203)92(39-23-29-62-146)152-119(193)88(35-19-25-58-142)154-133(207)104(69-112(190)191)166-132(206)102(67-80-70-149-86-33-17-15-31-83(80)86)165-128(202)97(48-54-109(184)185)155-123(197)94(45-51-106(178)179)158-131(205)103(68-81-71-150-87-34-18-16-32-84(81)87)167-140(214)116(77(9)175)172-118(192)85(148)57-64-217-11)137(211)162-99(50-56-111(188)189)125(199)157-96(47-53-108(182)183)127(201)164-101(66-79-41-43-82(177)44-42-79)135(209)173-117(78(10)176)139(213)160-91(38-22-28-61-145)121(195)153-93(40-24-30-63-147)130(204)170-114(75(7)13-2)138(212)161-98(49-55-110(186)187)124(198)156-95(46-52-107(180)181)126(200)163-100(65-73(4)5)134(208)171-115(76(8)14-3)136(210)159-90(37-21-27-60-144)120(194)151-89(36-20-26-59-143)122(196)168-105(72-174)141(215)216/h15-18,31-34,41-44,70-71,73-78,85,88-105,113-117,149-150,174-177H,12-14,19-30,35-40,45-69,72,142-148H2,1-11H3,(H,151,194)(H,152,193)(H,153,195)(H,154,207)(H,155,197)(H,156,198)(H,157,199)(H,158,205)(H,159,210)(H,160,213)(H,161,212)(H,162,211)(H,163,200)(H,164,201)(H,165,202)(H,166,206)(H,167,214)(H,168,196)(H,169,203)(H,170,204)(H,171,208)(H,172,192)(H,173,209)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,215,216)/t74-,75-,76-,77+,78+,85-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-,114-,115-,116-,117-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109359
PNG
(CHEMBL3600954)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1/C125H191N27O40/c1-12-63(6)100(148-113(179)79(33-21-25-53-128)133-105(171)77(31-19-23-51-126)135-117(183)91(59-98(169)170)146-116(182)89(57-70-60-131-75-29-17-15-27-73(70)75)145-112(178)84(42-48-95(163)164)136-107(173)81(39-45-92(157)158)139-115(181)90(58-71-61-132-76-30-18-16-28-74(71)76)147-124(190)104(68(11)155)152-120(186)99(130)66(9)153)121(187)142-86(44-50-97(167)168)109(175)138-83(41-47-94(161)162)111(177)144-88(56-69-35-37-72(156)38-36-69)119(185)151-103(67(10)154)123(189)140-78(32-20-24-52-127)106(172)134-80(34-22-26-54-129)114(180)149-101(64(7)13-2)122(188)141-85(43-49-96(165)166)108(174)137-82(40-46-93(159)160)110(176)143-87(55-62(4)5)118(184)150-102(125(191)192)65(8)14-3/h15-18,27-30,35-38,60-68,77-91,99-104,131-132,153-156H,12-14,19-26,31-34,39-59,126-130H2,1-11H3,(H,133,171)(H,134,172)(H,135,183)(H,136,173)(H,137,174)(H,138,175)(H,139,181)(H,140,189)(H,141,188)(H,142,187)(H,143,176)(H,144,177)(H,145,178)(H,146,182)(H,147,190)(H,148,179)(H,149,180)(H,150,184)(H,151,185)(H,152,186)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,191,192)/t63-,64-,65-,66+,67+,68+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-,104-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109360
PNG
(CHEMBL3600953)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1/C140H220N32O44/c1-12-72(6)112(168-127(202)90(39-23-29-61-145)151-117(192)86(35-19-25-57-141)153-131(206)102(67-110(190)191)165-130(205)100(65-79-68-148-84-33-17-15-31-82(79)84)164-126(201)95(48-54-107(184)185)154-121(196)92(45-51-104(178)179)157-129(204)101(66-80-69-149-85-34-18-16-32-83(80)85)166-139(214)116(77(11)176)172-134(209)111(147)75(9)174)136(211)161-97(50-56-109(188)189)123(198)156-94(47-53-106(182)183)125(200)163-99(64-78-41-43-81(177)44-42-78)133(208)171-115(76(10)175)138(213)159-89(38-22-28-60-144)119(194)152-91(40-24-30-62-146)128(203)169-113(73(7)13-2)137(212)160-96(49-55-108(186)187)122(197)155-93(46-52-105(180)181)124(199)162-98(63-71(4)5)132(207)170-114(74(8)14-3)135(210)158-88(37-21-27-59-143)118(193)150-87(36-20-26-58-142)120(195)167-103(70-173)140(215)216/h15-18,31-34,41-44,68-69,71-77,86-103,111-116,148-149,173-177H,12-14,19-30,35-40,45-67,70,141-147H2,1-11H3,(H,150,193)(H,151,192)(H,152,194)(H,153,206)(H,154,196)(H,155,197)(H,156,198)(H,157,204)(H,158,210)(H,159,213)(H,160,212)(H,161,211)(H,162,199)(H,163,200)(H,164,201)(H,165,205)(H,166,214)(H,167,195)(H,168,202)(H,169,203)(H,170,207)(H,171,208)(H,172,209)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,215,216)/t72-,73-,74-,75+,76+,77+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-,113-,114-,115-,116-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109356
PNG
(CHEMBL3600956)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C119H183N33O33S/c1-17-57(6)91(149-100(168)65(14)135-102(170)76(31-24-45-127-117(121)122)140-110(178)86(53-90(161)162)147-109(177)84(51-68-54-130-74-29-22-20-27-71(68)74)145-99(167)63(12)133-103(171)78(38-41-87(155)156)141-108(176)85(52-69-55-131-75-30-23-21-28-72(69)75)148-115(183)94(66(15)153)152-101(169)73(120)44-48-186-16)112(180)137-64(13)97(165)139-80(40-43-89(159)160)105(173)146-83(50-67-34-36-70(154)37-35-67)107(175)136-60(9)95(163)132-61(10)96(164)138-77(32-25-46-128-118(123)124)106(174)150-92(58(7)18-2)113(181)142-79(39-42-88(157)158)104(172)134-62(11)98(166)144-82(49-56(4)5)111(179)151-93(59(8)19-3)114(182)143-81(116(184)185)33-26-47-129-119(125)126/h20-23,27-30,34-37,54-66,73,76-86,91-94,130-131,153-154H,17-19,24-26,31-33,38-53,120H2,1-16H3,(H,132,163)(H,133,171)(H,134,172)(H,135,170)(H,136,175)(H,137,180)(H,138,164)(H,139,165)(H,140,178)(H,141,176)(H,142,181)(H,143,182)(H,144,166)(H,145,167)(H,146,173)(H,147,177)(H,148,183)(H,149,168)(H,150,174)(H,151,179)(H,152,169)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,184,185)(H4,121,122,127)(H4,123,124,128)(H4,125,126,129)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,91-,92-,93-,94-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 59n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109355
PNG
(CHEMBL428607)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C193H305N57O62/c1-25-89(10)148(247-161(283)101(22)221-162(284)113(43-34-72-208-190(200)201)228-182(304)133(83-146(272)273)244-180(302)130(80-105-84-212-110-40-30-28-38-108(105)110)241-160(282)99(20)219-165(287)120(54-64-139(258)259)235-179(301)131(81-106-85-213-111-41-31-29-39-109(106)111)245-188(310)151(103(24)252)250-184(306)147(199)102(23)251)185(307)223-100(21)157(279)226-123(57-67-142(264)265)174(296)242-129(79-104-47-49-107(253)50-48-104)177(299)222-94(15)154(276)214-95(16)155(277)224-116(46-37-75-211-193(206)207)176(298)248-149(90(11)26-2)187(309)238-122(56-66-141(262)263)166(288)220-98(19)159(281)240-128(77-87(6)7)183(305)249-150(91(12)27-3)186(308)237-114(44-35-73-209-191(202)203)163(285)217-92(13)152(274)215-96(17)156(278)225-117(51-61-135(195)254)169(291)233-125(59-69-144(268)269)173(295)231-118(52-62-136(196)255)170(292)230-119(53-63-137(197)256)171(293)234-124(58-68-143(266)267)172(294)227-112(42-32-33-71-194)168(290)243-132(82-138(198)257)181(303)236-121(55-65-140(260)261)164(286)218-93(14)153(275)216-97(18)158(280)239-127(76-86(4)5)178(300)229-115(45-36-74-210-192(204)205)167(289)232-126(60-70-145(270)271)175(297)246-134(189(311)312)78-88(8)9/h28-31,38-41,47-50,84-103,112-134,147-151,212-213,251-253H,25-27,32-37,42-46,51-83,194,199H2,1-24H3,(H2,195,254)(H2,196,255)(H2,197,256)(H2,198,257)(H,214,276)(H,215,274)(H,216,275)(H,217,285)(H,218,286)(H,219,287)(H,220,288)(H,221,284)(H,222,299)(H,223,307)(H,224,277)(H,225,278)(H,226,279)(H,227,294)(H,228,304)(H,229,300)(H,230,292)(H,231,295)(H,232,289)(H,233,291)(H,234,293)(H,235,301)(H,236,303)(H,237,308)(H,238,309)(H,239,280)(H,240,281)(H,241,282)(H,242,296)(H,243,290)(H,244,302)(H,245,310)(H,246,297)(H,247,283)(H,248,298)(H,249,305)(H,250,306)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)(H4,206,207,211)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,147-,148-,149-,150-,151-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 68n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 HXB2 gp41 N-terminal heptad repeat assessed as inhibition of 6-helix bundle formation after 30 mins by ELISA


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109354
PNG
(CHEMBL3600949)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C185H291N55O58/c1-23-87(10)143(238-155(271)99(22)213-157(273)110(41-32-70-200-182(192)193)221-176(292)129(81-142(260)261)236-174(290)127(79-102-83-205-108-39-29-27-37-105(102)108)233-154(270)97(20)211-159(275)117(52-62-135(246)247)219-156(272)106(187)78-101-82-204-107-38-28-26-36-104(101)107)178(294)215-98(21)151(267)218-120(55-65-138(252)253)169(285)234-126(77-100-45-47-103(241)48-46-100)172(288)214-92(15)148(264)206-93(16)149(265)216-113(44-35-73-203-185(198)199)171(287)239-144(88(11)24-2)180(296)230-119(54-64-137(250)251)161(277)212-96(19)153(269)232-125(75-85(6)7)177(293)240-145(89(12)25-3)179(295)229-111(42-33-71-201-183(194)195)158(274)209-90(13)146(262)207-94(17)150(266)217-114(49-59-131(188)242)164(280)226-122(57-67-140(256)257)168(284)224-115(50-60-132(189)243)165(281)223-116(51-61-133(190)244)166(282)227-121(56-66-139(254)255)167(283)220-109(40-30-31-69-186)163(279)235-128(80-134(191)245)175(291)228-118(53-63-136(248)249)160(276)210-91(14)147(263)208-95(18)152(268)231-124(74-84(4)5)173(289)222-112(43-34-72-202-184(196)197)162(278)225-123(58-68-141(258)259)170(286)237-130(181(297)298)76-86(8)9/h26-29,36-39,45-48,82-99,106,109-130,143-145,204-205,241H,23-25,30-35,40-44,49-81,186-187H2,1-22H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,245)(H,206,264)(H,207,262)(H,208,263)(H,209,274)(H,210,276)(H,211,275)(H,212,277)(H,213,273)(H,214,288)(H,215,294)(H,216,265)(H,217,266)(H,218,267)(H,219,272)(H,220,283)(H,221,292)(H,222,289)(H,223,281)(H,224,284)(H,225,278)(H,226,280)(H,227,282)(H,228,291)(H,229,295)(H,230,296)(H,231,268)(H,232,269)(H,233,270)(H,234,285)(H,235,279)(H,236,290)(H,237,286)(H,238,271)(H,239,287)(H,240,293)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,297,298)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,143-,144-,145-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 77n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 HXB2 gp41 N-terminal heptad repeat assessed as inhibition of 6-helix bundle formation after 30 mins by ELISA


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95307
PNG
(2-(4-Butyl-2,3-dihydro-1H-6-thia-5,8,10-triaza-cyc...)
Show SMILES CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2CCCc12
Show InChI InChI=1S/C23H24N4O2S2/c1-2-3-9-17-15-7-4-8-16(15)19-20-21(31-22(19)27-17)23(26-13-25-20)30-12-18(28)24-11-14-6-5-10-29-14/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,24,28)
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n/an/a 1.55E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95307
PNG
(2-(4-Butyl-2,3-dihydro-1H-6-thia-5,8,10-triaza-cyc...)
Show SMILES CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2CCCc12
Show InChI InChI=1S/C23H24N4O2S2/c1-2-3-9-17-15-7-4-8-16(15)19-20-21(31-22(19)27-17)23(26-13-25-20)30-12-18(28)24-11-14-6-5-10-29-14/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,24,28)
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n/an/a 1.72E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95309
PNG
(5-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-met...)
Show SMILES COc1ccc(cc1)-c1c(Sc2ccccc2)c2cc(ccc2n1C)-c1ccc2OCOc2c1
Show InChI InChI=1S/C29H23NO3S/c1-30-25-14-10-20(21-11-15-26-27(17-21)33-18-32-26)16-24(25)29(34-23-6-4-3-5-7-23)28(30)19-8-12-22(31-2)13-9-19/h3-17H,18H2,1-2H3
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n/an/a 2.05E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95309
PNG
(5-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-met...)
Show SMILES COc1ccc(cc1)-c1c(Sc2ccccc2)c2cc(ccc2n1C)-c1ccc2OCOc2c1
Show InChI InChI=1S/C29H23NO3S/c1-30-25-14-10-20(21-11-15-26-27(17-21)33-18-32-26)16-24(25)29(34-23-6-4-3-5-7-23)28(30)19-8-12-22(31-2)13-9-19/h3-17H,18H2,1-2H3
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n/an/a 2.14E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM50109357
PNG
(CHEMBL3600955)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C118H181N33O34/c1-17-55(6)90(148-99(168)63(14)134-100(169)74(31-24-44-126-116(120)121)139-108(177)84(51-88(161)162)146-107(176)82(49-67-52-129-72-29-22-20-27-70(67)72)144-98(167)61(12)132-101(170)76(38-41-85(155)156)140-106(175)83(50-68-53-130-73-30-23-21-28-71(68)73)147-114(183)93(65(16)153)151-110(179)89(119)64(15)152)111(180)136-62(13)96(165)138-78(40-43-87(159)160)103(172)145-81(48-66-34-36-69(154)37-35-66)105(174)135-58(9)94(163)131-59(10)95(164)137-75(32-25-45-127-117(122)123)104(173)149-91(56(7)18-2)112(181)141-77(39-42-86(157)158)102(171)133-60(11)97(166)143-80(47-54(4)5)109(178)150-92(57(8)19-3)113(182)142-79(115(184)185)33-26-46-128-118(124)125/h20-23,27-30,34-37,52-65,74-84,89-93,129-130,152-154H,17-19,24-26,31-33,38-51,119H2,1-16H3,(H,131,163)(H,132,170)(H,133,171)(H,134,169)(H,135,174)(H,136,180)(H,137,164)(H,138,165)(H,139,177)(H,140,175)(H,141,181)(H,142,182)(H,143,166)(H,144,167)(H,145,172)(H,146,176)(H,147,183)(H,148,168)(H,149,173)(H,150,178)(H,151,179)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,184,185)(H4,120,121,126)(H4,122,123,127)(H4,124,125,128)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-,90-,91-,92-,93-/s2
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PubMed
n/an/a>2.25E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95256
PNG
(2-(2-Methyl-benzo[4,5]furo[3,2-d]pyrimidin-4-ylsul...)
Show SMILES Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
Show InChI InChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25)
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n/an/a 2.25E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95256
PNG
(2-(2-Methyl-benzo[4,5]furo[3,2-d]pyrimidin-4-ylsul...)
Show SMILES Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
Show InChI InChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25)
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n/an/a 2.36E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95266
PNG
((2E)-1-(4-methoxyphenyl)-2-(7-methyl-[1,3]dioxolo[...)
Show SMILES COc1ccc(cc1)C(=O)\C=C1\Sc2cc3OCOc3cc2N1C
Show InChI InChI=1S/C18H15NO4S/c1-19-13-7-15-16(23-10-22-15)9-17(13)24-18(19)8-14(20)11-3-5-12(21-2)6-4-11/h3-9H,10H2,1-2H3/b18-8+
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n/an/a 2.42E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95266
PNG
((2E)-1-(4-methoxyphenyl)-2-(7-methyl-[1,3]dioxolo[...)
Show SMILES COc1ccc(cc1)C(=O)\C=C1\Sc2cc3OCOc3cc2N1C
Show InChI InChI=1S/C18H15NO4S/c1-19-13-7-15-16(23-10-22-15)9-17(13)24-18(19)8-14(20)11-3-5-12(21-2)6-4-11/h3-9H,10H2,1-2H3/b18-8+
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n/an/a 2.45E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95306
PNG
((6-oxidanylidenebenzo[c]chromen-3-yl) phenyl carbo...)
Show SMILES O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C20H12O5/c21-19-17-9-5-4-8-15(17)16-11-10-14(12-18(16)25-19)24-20(22)23-13-6-2-1-3-7-13/h1-12H
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n/an/a 2.50E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95269
PNG
((3-besyltriazolo[1,5-a]quinazolin-5-yl)-(2,3-dimet...)
Show SMILES Cc1cccc(Nc2nc3c(nnn3c3ccccc23)S(=O)(=O)c2ccccc2)c1C
Show InChI InChI=1S/C23H19N5O2S/c1-15-9-8-13-19(16(15)2)24-21-18-12-6-7-14-20(18)28-22(25-21)23(26-27-28)31(29,30)17-10-4-3-5-11-17/h3-14H,1-2H3,(H,24,25)
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n/an/a 2.86E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95309
PNG
(5-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-met...)
Show SMILES COc1ccc(cc1)-c1c(Sc2ccccc2)c2cc(ccc2n1C)-c1ccc2OCOc2c1
Show InChI InChI=1S/C29H23NO3S/c1-30-25-14-10-20(21-11-15-26-27(17-21)33-18-32-26)16-24(25)29(34-23-6-4-3-5-7-23)28(30)19-8-12-22(31-2)13-9-19/h3-17H,18H2,1-2H3
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n/an/a 2.87E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95307
PNG
(2-(4-Butyl-2,3-dihydro-1H-6-thia-5,8,10-triaza-cyc...)
Show SMILES CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2CCCc12
Show InChI InChI=1S/C23H24N4O2S2/c1-2-3-9-17-15-7-4-8-16(15)19-20-21(31-22(19)27-17)23(26-13-25-20)30-12-18(28)24-11-14-6-5-10-29-14/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,24,28)
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n/an/a 3.28E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95256
PNG
(2-(2-Methyl-benzo[4,5]furo[3,2-d]pyrimidin-4-ylsul...)
Show SMILES Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
Show InChI InChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25)
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n/an/a 3.43E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95255
PNG
(2-amino-4-(4-isopropylphenyl)-6-{[2-oxo-2-(1-piper...)
Show SMILES CC(C)c1ccc(cc1)-c1c(C#N)c(N)nc(SCC(=O)N2CCCCC2)c1C#N
Show InChI InChI=1S/C23H25N5OS/c1-15(2)16-6-8-17(9-7-16)21-18(12-24)22(26)27-23(19(21)13-25)30-14-20(29)28-10-4-3-5-11-28/h6-9,15H,3-5,10-11,14H2,1-2H3,(H2,26,27)
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n/an/a 3.44E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95248
PNG
(4-acetyl-N-(2,5-diethoxyphenyl)-3,5-dimethyl-1H-py...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
Show InChI InChI=1S/C19H24N2O4/c1-6-24-14-8-9-16(25-7-2)15(10-14)21-19(23)18-11(3)17(13(5)22)12(4)20-18/h8-10,20H,6-7H2,1-5H3,(H,21,23)
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n/an/a 3.55E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM82724
PNG
(MLS000585398 | N-(2-ethylphenyl)-2-[2-(4-methoxyph...)
Show SMILES CCc1ccccc1NC(=O)COc1ccc2oc(cc(=O)c2c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H23NO5/c1-3-17-6-4-5-7-22(17)27-26(29)16-31-20-12-13-24-21(14-20)23(28)15-25(32-24)18-8-10-19(30-2)11-9-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/a 3.63E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95265
PNG
(2-(4-morpholinophenyl)quinoline | 4-(4-quinolin-2-...)
Show SMILES C1CN(CCO1)c1ccc(cc1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C19H18N2O/c1-2-4-18-15(3-1)7-10-19(20-18)16-5-8-17(9-6-16)21-11-13-22-14-12-21/h1-10H,11-14H2
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n/an/a 3.66E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM82724
PNG
(MLS000585398 | N-(2-ethylphenyl)-2-[2-(4-methoxyph...)
Show SMILES CCc1ccccc1NC(=O)COc1ccc2oc(cc(=O)c2c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H23NO5/c1-3-17-6-4-5-7-22(17)27-26(29)16-31-20-12-13-24-21(14-20)23(28)15-25(32-24)18-8-10-19(30-2)11-9-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/a 3.70E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95269
PNG
((3-besyltriazolo[1,5-a]quinazolin-5-yl)-(2,3-dimet...)
Show SMILES Cc1cccc(Nc2nc3c(nnn3c3ccccc23)S(=O)(=O)c2ccccc2)c1C
Show InChI InChI=1S/C23H19N5O2S/c1-15-9-8-13-19(16(15)2)24-21-18-12-6-7-14-20(18)28-22(25-21)23(26-27-28)31(29,30)17-10-4-3-5-11-17/h3-14H,1-2H3,(H,24,25)
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n/an/a 3.75E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95254
PNG
(1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methyl...)
Show SMILES Cc1cccc(NC(=O)C2CCCN(C2)S(=O)(=O)c2cccc3nsnc23)c1
Show InChI InChI=1S/C19H20N4O3S2/c1-13-5-2-7-15(11-13)20-19(24)14-6-4-10-23(12-14)28(25,26)17-9-3-8-16-18(17)22-27-21-16/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,20,24)
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n/an/a 3.88E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95248
PNG
(4-acetyl-N-(2,5-diethoxyphenyl)-3,5-dimethyl-1H-py...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
Show InChI InChI=1S/C19H24N2O4/c1-6-24-14-8-9-16(25-7-2)15(10-14)21-19(23)18-11(3)17(13(5)22)12(4)20-18/h8-10,20H,6-7H2,1-5H3,(H,21,23)
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n/an/a 3.91E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95255
PNG
(2-amino-4-(4-isopropylphenyl)-6-{[2-oxo-2-(1-piper...)
Show SMILES CC(C)c1ccc(cc1)-c1c(C#N)c(N)nc(SCC(=O)N2CCCCC2)c1C#N
Show InChI InChI=1S/C23H25N5OS/c1-15(2)16-6-8-17(9-7-16)21-18(12-24)22(26)27-23(19(21)13-25)30-14-20(29)28-10-4-3-5-11-28/h6-9,15H,3-5,10-11,14H2,1-2H3,(H2,26,27)
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n/an/a 4.00E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95306
PNG
((6-oxidanylidenebenzo[c]chromen-3-yl) phenyl carbo...)
Show SMILES O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C20H12O5/c21-19-17-9-5-4-8-15(17)16-11-10-14(12-18(16)25-19)24-20(22)23-13-6-2-1-3-7-13/h1-12H
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n/an/a 4.13E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95265
PNG
(2-(4-morpholinophenyl)quinoline | 4-(4-quinolin-2-...)
Show SMILES C1CN(CCO1)c1ccc(cc1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C19H18N2O/c1-2-4-18-15(3-1)7-10-19(20-18)16-5-8-17(9-6-16)21-11-13-22-14-12-21/h1-10H,11-14H2
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n/an/a 4.17E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95254
PNG
(1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methyl...)
Show SMILES Cc1cccc(NC(=O)C2CCCN(C2)S(=O)(=O)c2cccc3nsnc23)c1
Show InChI InChI=1S/C19H20N4O3S2/c1-13-5-2-7-15(11-13)20-19(24)14-6-4-10-23(12-14)28(25,26)17-9-3-8-16-18(17)22-27-21-16/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,20,24)
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n/an/a 4.29E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95254
PNG
(1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methyl...)
Show SMILES Cc1cccc(NC(=O)C2CCCN(C2)S(=O)(=O)c2cccc3nsnc23)c1
Show InChI InChI=1S/C19H20N4O3S2/c1-13-5-2-7-15(11-13)20-19(24)14-6-4-10-23(12-14)28(25,26)17-9-3-8-16-18(17)22-27-21-16/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,20,24)
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n/an/a 4.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM66673
PNG
(2-amino-6-(4-chlorophenyl)sulfanyl-4-(4-methoxyphe...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(Sc2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C20H13ClN4OS/c1-26-14-6-2-12(3-7-14)18-16(10-22)19(24)25-20(17(18)11-23)27-15-8-4-13(21)5-9-15/h2-9H,1H3,(H2,24,25)
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n/an/a 4.38E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM66673
PNG
(2-amino-6-(4-chlorophenyl)sulfanyl-4-(4-methoxyphe...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(Sc2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C20H13ClN4OS/c1-26-14-6-2-12(3-7-14)18-16(10-22)19(24)25-20(17(18)11-23)27-15-8-4-13(21)5-9-15/h2-9H,1H3,(H2,24,25)
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n/an/a 4.87E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95289
PNG
(3-benzyl-8-(5-bromo-2-methoxy-phenyl)-7-methyl-xan...)
Show SMILES COc1ccc(Br)cc1-c1nc2n(Cc3ccccc3)c(=O)[nH]c(=O)c2n1C
Show InChI InChI=1S/C20H17BrN4O3/c1-24-16-18(22-17(24)14-10-13(21)8-9-15(14)28-2)25(20(27)23-19(16)26)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26,27)
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n/an/a 5.15E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95295
PNG
((4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)m...)
Show SMILES Fc1ccccc1C1C(C(=O)c2ccc3OCCOc3c2)C(=O)C(=O)N1Cc1ccncc1
Show InChI InChI=1S/C25H19FN2O5/c26-18-4-2-1-3-17(18)22-21(23(29)16-5-6-19-20(13-16)33-12-11-32-19)24(30)25(31)28(22)14-15-7-9-27-10-8-15/h1-10,13,21-22H,11-12,14H2
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n/an/a 5.34E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95296
PNG
((4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodio...)
Show SMILES Brc1cccc(c1)C1C(C(=O)c2ccc3OCCOc3c2)C(=O)C(=O)N1CCCn1ccnc1
Show InChI InChI=1S/C25H22BrN3O5/c26-18-4-1-3-16(13-18)22-21(23(30)17-5-6-19-20(14-17)34-12-11-33-19)24(31)25(32)29(22)9-2-8-28-10-7-27-15-28/h1,3-7,10,13-15,21-22H,2,8-9,11-12H2
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n/an/a 5.44E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95289
PNG
(3-benzyl-8-(5-bromo-2-methoxy-phenyl)-7-methyl-xan...)
Show SMILES COc1ccc(Br)cc1-c1nc2n(Cc3ccccc3)c(=O)[nH]c(=O)c2n1C
Show InChI InChI=1S/C20H17BrN4O3/c1-24-16-18(22-17(24)14-10-13(21)8-9-15(14)28-2)25(20(27)23-19(16)26)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26,27)
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n/an/a 5.70E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 (isolate HXB2 ...)
BDBM95255
PNG
(2-amino-4-(4-isopropylphenyl)-6-{[2-oxo-2-(1-piper...)
Show SMILES CC(C)c1ccc(cc1)-c1c(C#N)c(N)nc(SCC(=O)N2CCCCC2)c1C#N
Show InChI InChI=1S/C23H25N5OS/c1-15(2)16-6-8-17(9-7-16)21-18(12-24)22(26)27-23(19(21)13-25)30-14-20(29)28-10-4-3-5-11-28/h6-9,15H,3-5,10-11,14H2,1-2H3,(H2,26,27)
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n/an/a 6.05E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
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