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Compile Data Set for Download or QSAR

Found 1130 hits of affinity data for UniProtKB/TrEMBL: P04578   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		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 |r|
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UniProtKB/SwissProt

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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)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50109364
PNG
(CHEMBL529902)
Show SMILES [H][C@](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@@H](C)CC)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 |r|
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UniProtKB/SwissProt

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UniChem

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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)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		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 |r|
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
UniChem

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Article
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)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
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

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents
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

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		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

UniProtKB/SwissProt

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UniChem

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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)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		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

UniProtKB/SwissProt

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UniChem

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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)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461227
PNG
(US10774053, Compound 265 | US11352329, COMPD # 265)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-n2cc(cn2)C#N)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C35H36ClF2N9O3/c1-33(2,3)20-35(25-8-5-22(6-9-25)24-16-42-46(18-24)30(37)38)29(48)47(31(40)43-35)28(19-50-32(49)44-34(4)11-12-34)23-7-10-26(36)27(13-23)45-17-21(14-39)15-41-45/h5-10,13,15-18,28,30H,11-12,19-20H2,1-4H3,(H2,40,43)(H,44,49)/t28-,35-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460936
PNG
(US10774053, Compound 49 | US11352329, COMPD # 49)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(c2)-c2ccccn2)C1=O)c1ccc(cc1)-c1cnn(c1)C1CC1 |r|
Show InChI InChI=1S/C37H38ClF2N7O3/c1-35(2,3)20-37(26-10-7-23(8-11-26)25-17-43-46(18-25)27-12-13-27)32(48)47(33(41)44-37)31(19-50-34(49)45-21-36(39,40)22-45)24-9-14-29(38)28(16-24)30-6-4-5-15-42-30/h4-11,14-18,27,31H,12-13,19-22H2,1-3H3,(H2,41,44)/t31-,37-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461185
PNG
(US10774053, Compound 235 | US11352329, COMPD # 235)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H34ClF2N9O3/c1-31(2,3)16-32(22-7-4-19(5-8-22)21-13-38-42(14-21)28(34)35)27(45)44(29(36)41-32)26(15-47-30(46)40-23-9-10-23)20-6-11-24(33)25(12-20)43-18-37-17-39-43/h4-8,11-14,17-18,23,26,28H,9-10,15-16H2,1-3H3,(H2,36,41)(H,40,46)/t26-,32-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460932
PNG
(US10774053, Compound 45 | US11352329, COMPD # 45)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460930
PNG
(US10774053, Compound 43 | US11352329, COMPD # 43)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncnn2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H40ClF2N9O3/c1-34(2,3)19-36(24-8-5-21(6-9-24)23-16-42-46(17-23)31(38)39)30(49)47(32(40)44-36)28(18-51-33(50)45-35(4)13-14-35)22-7-12-27(37)26(15-22)29-41-20-43-48(29)25-10-11-25/h5-9,12,15-17,20,25,28,31H,10-11,13-14,18-19H2,1-4H3,(H2,40,44)(H,45,50)/t28-,36-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460925
PNG
(US10774053, Compound 39 | US11352329, COMPD # 39)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2nncs2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H33ClF2N8O3S/c1-31(2,3)16-32(21-7-4-18(5-8-21)20-13-38-42(14-20)28(34)35)27(44)43(29(36)40-32)25(15-46-30(45)39-22-9-10-22)19-6-11-24(33)23(12-19)26-41-37-17-47-26/h4-8,11-14,17,22,25,28H,9-10,15-16H2,1-3H3,(H2,36,40)(H,39,45)/t25-,32-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460924
PNG
(US10774053, Compound 38 | US11352329, COMPD # 38)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2ncnn2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C35H38ClF2N9O3/c1-34(2,3)18-35(23-7-4-20(5-8-23)22-15-41-45(16-22)31(37)38)30(48)46(32(39)44-35)28(17-50-33(49)43-24-9-10-24)21-6-13-27(36)26(14-21)29-40-19-42-47(29)25-11-12-25/h4-8,13-16,19,24-25,28,31H,9-12,17-18H2,1-3H3,(H2,39,44)(H,43,49)/t28-,35-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460922
PNG
(US10774053, Compound 36 | US11352329, COMPD # 36)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2cn(cn2)C(F)F)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C34H35ClF4N8O3/c1-33(2,3)17-34(22-7-4-19(5-8-22)21-13-42-46(14-21)30(38)39)28(48)47(31(40)44-34)27(16-50-32(49)43-23-9-10-23)20-6-11-25(35)24(12-20)26-15-45(18-41-26)29(36)37/h4-8,11-15,18,23,27,29-30H,9-10,16-17H2,1-3H3,(H2,40,44)(H,43,49)/t27-,34-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460918
PNG
(US10774053, Compound 32 | US11352329, COMPD # 32)
Show SMILES CC(C)(C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F)C(F)(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460917
PNG
(US10774053, Compound 31)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460914
PNG
(US10774053, Compound 28)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)C([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)[C@H]1O)c1ccc(cc1)-c1cnccn1 |r|
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460910
PNG
(US10774053, Compound 24 | US11352329, COMPD # 24)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2cc[nH]n2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460904
PNG
(US10774053, Compound 18 | US11352329, COMPD # 18)
Show SMILES Cn1ncnc1-c1cc(ccc1Cl)[C@@H](COC(=O)NC1CC1)N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H36ClF2N9O3/c1-32(2,3)17-33(22-8-5-19(6-9-22)21-14-39-44(15-21)29(35)36)28(46)45(30(37)42-33)26(16-48-31(47)41-23-10-11-23)20-7-12-25(34)24(13-20)27-38-18-40-43(27)4/h5-9,12-15,18,23,26,29H,10-11,16-17H2,1-4H3,(H2,37,42)(H,41,47)/t26-,33-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460903
PNG
(US10774053, Compound 17)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2nccc(=O)[nH]2)[C@H]1O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460898
PNG
(US10774053, Compound 12 | US11352329, COMPD # 12)
Show SMILES Cc1cccnc1-c1cc(ccc1Cl)[C@@H](COC(=O)NC1CC1)N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(cc1F)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H37ClF3N7O3/c1-20-6-5-13-42-30(20)25-14-22(8-12-27(25)37)29(18-50-34(49)44-24-9-10-24)47-31(48)36(45-33(47)41,19-35(2,3)4)26-11-7-21(15-28(26)38)23-16-43-46(17-23)32(39)40/h5-8,11-17,24,29,32H,9-10,18-19H2,1-4H3,(H2,41,45)(H,44,49)/t29-,36-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460896
PNG
(US10774053, Compound 10 | US11352329, COMPD # 10)
Show SMILES COc1ccc(c(F)c1)[C@@]1(CC(C)(C)C)NC(=N)N([C@H](COC(=O)N(C)C)c2ccc(Cl)c(c2)-c2ncccc2F)C1=O |r|
Show InChI InChI=1S/C31H34ClF2N5O4/c1-30(2,3)17-31(21-11-10-19(42-6)15-24(21)34)27(40)39(28(35)37-31)25(16-43-29(41)38(4)5)18-9-12-22(32)20(14-18)26-23(33)8-7-13-36-26/h7-15,25H,16-17H2,1-6H3,(H2,35,37)/t25-,31-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460965
PNG
(US10774053, Compound 85 | US11352329, COMPD # 85)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(C)(C2)C#N)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461027
PNG
(US10774053, Compound 148 | US11352329, COMPD # 148)
Show SMILES C[C@H](NC(=O)OC[C@@H](N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(-c2cn(nn2)C23CC(C2)C3)c(F)c1)c1ccc(Cl)c(c1)-c1ncnn1C(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C36H37ClF6N10O3/c1-18(36(41,42)43)47-32(55)56-15-27(20-5-8-24(37)23(9-20)28-45-17-46-53(28)30(39)40)52-29(54)35(48-31(52)44,16-33(2,3)4)21-6-7-22(25(38)10-21)26-14-51(50-49-26)34-11-19(12-34)13-34/h5-10,14,17-19,27,30H,11-13,15-16H2,1-4H3,(H2,44,48)(H,47,55)/t18-,19?,27+,34?,35+/m0/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461116
PNG
(US10774053, Compound 289 | US11352329, COMPD # 289)
Show SMILES Cn1ccc(n1)-c1ccc(cc1F)[C@@]1(CC(C)(C)C)NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O |r|
Show InChI InChI=1S/C34H34ClF6N9O3/c1-31(2,3)16-33(19-6-7-20(22(36)14-19)23-9-12-48(4)47-23)28(51)49(29(42)45-33)25(15-53-30(52)46-32(10-11-32)34(39,40)41)18-5-8-21(35)24(13-18)50-27(26(37)38)43-17-44-50/h5-9,12-14,17,25-26H,10-11,15-16H2,1-4H3,(H2,42,45)(H,46,52)/t25-,33-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461115
PNG
(US10774053, Compound 340 | US11352329, COMPD # 340)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N[C@H]2CC2(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(-c2cnn(c2)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C33H31ClF7N9O3/c1-31(2,3)14-32(18-5-6-19(21(35)9-18)17-11-44-48(12-17)28(38)39)27(51)49(29(42)47-32)23(13-53-30(52)46-24-10-33(24,40)41)16-4-7-20(34)22(8-16)50-26(25(36)37)43-15-45-50/h4-9,11-12,15,23-25,28H,10,13-14H2,1-3H3,(H2,42,47)(H,46,52)/t23-,24+,32-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461193
PNG
(US10774053, Compound 240 | US11352329, COMPD # 240)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H32ClF4N9O3/c1-30(2,3)14-32(22-7-4-19(5-8-22)21-11-40-44(12-21)27(34)35)26(47)46(28(38)42-32)25(13-49-29(48)43-15-31(36,37)16-43)20-6-9-23(33)24(10-20)45-18-39-17-41-45/h4-12,17-18,25,27H,13-16H2,1-3H3,(H2,38,42)/t25-,32-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461194
PNG
(US10774053, Compound 241 | US11352329, COMPD # 241)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H38ClF2N9O3/c1-31(2,3)17-33(23-10-7-20(8-11-23)22-14-39-43(15-22)28(35)36)27(46)45(29(37)41-33)26(16-48-30(47)42-32(4,5)6)21-9-12-24(34)25(13-21)44-19-38-18-40-44/h7-15,18-19,26,28H,16-17H2,1-6H3,(H2,37,41)(H,42,47)/t26-,33-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461208
PNG
(US10774053, Compound 252 | US11352329, COMPD # 252)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-n2ncnc2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H40ClF2N9O3/c1-34(2,3)19-36(25-10-7-21(8-11-25)24-16-42-46(17-24)31(38)39)30(49)47(32(40)44-36)28(18-51-33(50)45-35(4)13-14-35)23-9-12-26(37)27(15-23)48-29(22-5-6-22)41-20-43-48/h7-12,15-17,20,22,28,31H,5-6,13-14,18-19H2,1-4H3,(H2,40,44)(H,45,50)/t28-,36-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461088
PNG
(US10774053, Compound 281 | US11352329, COMPD # 281)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(cc1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C37H34ClF5N8O3/c1-34(2,3)19-36(25-11-8-23(9-12-25)22-6-4-21(17-44)5-7-22)31(52)50(32(45)48-36)28(18-54-33(53)49-35(14-15-35)37(41,42)43)24-10-13-26(38)27(16-24)51-30(29(39)40)46-20-47-51/h4-13,16,20,28-29H,14-15,18-19H2,1-3H3,(H2,45,48)(H,49,53)/t28-,36-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
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
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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 ...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460967
PNG
(US10774053, Compound 87 | US11352329, COMPD # 87)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC3(CC3)C2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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n/an/a 1.80n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460974
PNG
(US10774053, Compound 94 | US11352329, COMPD # 94)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2COC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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n/an/a 1.80n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461114
PNG
(US10774053, Compound 339 | US11352329, COMPD # 339)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N[C@@H]2CC2(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(-c2cnn(c2)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C33H31ClF7N9O3/c1-31(2,3)14-32(18-5-6-19(21(35)9-18)17-11-44-48(12-17)28(38)39)27(51)49(29(42)47-32)23(13-53-30(52)46-24-10-33(24,40)41)16-4-7-20(34)22(8-16)50-26(25(36)37)43-15-45-50/h4-9,11-12,15,23-25,28H,10,13-14H2,1-3H3,(H2,42,47)(H,46,52)/t23-,24-,32-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460905
PNG
(US10774053, Compound 19 | US11352329, COMPD # 19)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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n/an/a 1.80n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460919
PNG
(US10774053, Compound 33 | US11352329, COMPD # 33)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnccn1 |r|
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n/an/a 1.80n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460913
PNG
(US10774053, Compound 27)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)C([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnccn1 |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461030
PNG
(US10774053, Compound 151 | US11352329, COMPD # 151)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-c2ncnn2C(F)F)C1=O)c1ccc(cc1F)-c1cnn(CC(F)F)n1 |r|
Show InChI InChI=1S/C34H33ClF8N10O3/c1-31(2,3)15-33(20-6-4-17(11-22(20)36)23-12-46-51(50-23)13-25(37)38)27(54)52(29(44)48-33)24(14-56-30(55)49-32(8-9-32)34(41,42)43)18-5-7-21(35)19(10-18)26-45-16-47-53(26)28(39)40/h4-7,10-12,16,24-25,28H,8-9,13-15H2,1-3H3,(H2,44,48)(H,49,55)/t24-,33-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460927
PNG
(US10774053, Compound 41 | US11352329, COMPD # 41)
Show SMILES Cn1cc(nn1)-c1cc(ccc1Cl)[C@@H](COC(=O)NC1CC1)N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H36ClF2N9O3/c1-32(2,3)18-33(22-8-5-19(6-9-22)21-14-38-44(15-21)29(35)36)28(46)45(30(37)40-33)27(17-48-31(47)39-23-10-11-23)20-7-12-25(34)24(13-20)26-16-43(4)42-41-26/h5-9,12-16,23,27,29H,10-11,17-18H2,1-4H3,(H2,37,40)(H,39,47)/t27-,33-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460961
PNG
(US10774053, Compound 81 | US11352329, COMPD # 81)
Show SMILES CN(C)C(=O)OC[C@@H](N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F)c1ccc(Cl)c(c1)-c1ncn[nH]1 |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461052
PNG
(US10774053, Compound 185 | US11352329, COMPD # 185)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C34H36ClF6N9O3/c1-32(2,3)16-34(21-9-6-18(7-10-21)20-13-44-48(14-20)29(40)41)28(51)49(30(42)46-34)24(15-53-31(52)47-33(4,5)27(38)39)19-8-11-22(35)23(12-19)50-26(25(36)37)43-17-45-50/h6-14,17,24-25,27,29H,15-16H2,1-5H3,(H2,42,46)(H,47,52)/t24-,34-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460972
PNG
(US10774053, Compound 92 | US11352329, COMPD # 92)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC3(CCO3)C2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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n/an/a 1.90n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461043
PNG
(US10774053, Compound 177 | US10774053, Compound 25...)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C34H33ClF7N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-45-49(14-20)28(38)39)27(52)50(29(43)47-33)24(15-54-30(53)48-32(10-11-32)34(40,41)42)19-6-9-22(35)23(12-19)51-26(25(36)37)44-17-46-51/h4-9,12-14,17,24-25,28H,10-11,15-16H2,1-3H3,(H2,43,47)(H,48,53)/t24-,33-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461044
PNG
(US10774053, Compound 178 | US11352329, COMPD # 178)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C34H36ClF4N9O3/c1-32(2,3)17-34(22-8-5-19(6-9-22)21-14-42-46(15-21)29(38)39)28(49)47(30(40)44-34)25(16-51-31(50)45-33(4)11-12-33)20-7-10-23(35)24(13-20)48-27(26(36)37)41-18-43-48/h5-10,13-15,18,25-26,29H,11-12,16-17H2,1-4H3,(H2,40,44)(H,45,50)/t25-,34-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461195
PNG
(US10774053, Compound 242 | US11352329, COMPD # 242)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H35ClF5N9O3/c1-30(2,3)16-32(22-9-6-19(7-10-22)21-13-42-46(14-21)27(35)36)26(49)48(28(40)44-32)25(15-51-29(50)45-31(4,5)33(37,38)39)20-8-11-23(34)24(12-20)47-18-41-17-43-47/h6-14,17-18,25,27H,15-16H2,1-5H3,(H2,40,44)(H,45,50)/t25-,32-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461186
PNG
(US10774053, Compound 236 | US11352329, COMPD # 236)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H33ClF5N9O3/c1-30(2,3)16-32(22-7-4-19(5-8-22)21-13-42-46(14-21)27(35)36)26(49)48(28(40)44-32)25(15-51-29(50)45-31(10-11-31)33(37,38)39)20-6-9-23(34)24(12-20)47-18-41-17-43-47/h4-9,12-14,17-18,25,27H,10-11,15-16H2,1-3H3,(H2,40,44)(H,45,50)/t25-,32-/m1/s1
PDB

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US Patent
n/an/a 1.90n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
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
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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...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
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
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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...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460984
PNG
(US10774053, Compound 105 | US11352329, COMPD # 105)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1ncccn1 |r|
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n/an/a 2n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460989
PNG
(US10774053, Compound 111 | US11352329, COMPD # 111)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1F)-c1cnn(c1)C(F)F |r|
PDB

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PC cid
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UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
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