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Compile Data Set for Download or QSAR

Found 8 hits of ic50 data for polymerid = 50006685   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
GP41


(Human immunodeficiency virus 1)
BDBM50333241
PNG
(CHEMBL254781 | N-(4-chlorophenyl)-N'-(2,2,6,6-tetr...)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 610n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 isolate YTA48P HIV-1 gp120


Eur J Med Chem 86: 481-90 (2014)

More data for this
Ligand-Target Pair
GP41


(Human immunodeficiency virus 1)
BDBM50023611
PNG
(CHEMBL2380932)
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(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](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(N)=O
Show InChI InChI=1/C186H283N51O64S/c1-18-88(12)148(182(298)218-113(47-58-145(262)263)160(276)211-112(46-57-144(260)261)164(280)231-129(80-238)179(295)216-107(41-52-135(191)247)161(277)226-125(73-137(193)249)171(287)214-106(40-51-134(190)246)157(273)207-104(38-49-132(188)244)155(271)209-108(42-53-140(252)253)158(274)205-102(32-25-26-61-187)154(270)225-124(72-136(192)248)172(288)215-109(43-54-141(254)255)159(275)208-105(39-50-133(189)245)156(272)210-110(44-55-142(256)257)162(278)220-117(65-85(6)7)167(283)219-116(152(196)268)64-84(4)5)235-176(292)118(66-86(8)9)221-180(296)130(81-239)232-170(286)123(71-96-79-199-83-203-96)229-183(299)150(90(14)20-3)236-177(293)119(67-87(10)11)222-181(297)131(82-240)233-185(301)151(91(15)241)237-178(294)120(68-93-34-36-97(243)37-35-93)223-173(289)126(74-138(194)250)227-174(290)127(75-139(195)251)230-184(300)149(89(13)19-2)234-166(282)114(48-59-146(264)265)213-153(269)103(33-27-62-200-186(197)198)206-175(291)128(76-147(266)267)228-169(285)122(70-95-78-202-101-31-24-22-29-99(95)101)224-163(279)111(45-56-143(258)259)212-165(281)115(60-63-302-17)217-168(284)121(204-92(16)242)69-94-77-201-100-30-23-21-28-98(94)100/h21-24,28-31,34-37,77-79,83-91,102-131,148-151,201-202,238-241,243H,18-20,25-27,32-33,38-76,80-82,187H2,1-17H3,(H2,188,244)(H2,189,245)(H2,190,246)(H2,191,247)(H2,192,248)(H2,193,249)(H2,194,250)(H2,195,251)(H2,196,268)(H,199,203)(H,204,242)(H,205,274)(H,206,291)(H,207,273)(H,208,275)(H,209,271)(H,210,272)(H,211,276)(H,212,281)(H,213,269)(H,214,287)(H,215,288)(H,216,295)(H,217,284)(H,218,298)(H,219,283)(H,220,278)(H,221,296)(H,222,297)(H,223,289)(H,224,279)(H,225,270)(H,226,277)(H,227,290)(H,228,285)(H,229,299)(H,230,300)(H,231,280)(H,232,286)(H,233,301)(H,234,282)(H,235,292)(H,236,293)(H,237,294)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,197,198,200)/t88-,89-,90-,91+,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-,130-,131-,148-,149-,150-,151-/s2
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Article
PubMed
n/an/a 2.84E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay


J Med Chem 57: 7342-54 (2014)

More data for this
Ligand-Target Pair
GP41


(Human immunodeficiency virus 1)
BDBM50023610
PNG
(CHEMBL3341857)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[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)NCCC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)OCC=C)C2(C)C)nn1)C(N)=O
Show InChI InChI=1/C182H286N44O57/c1-23-70-282-176(281)182-65-63-177(16,17)81-102(182)101-37-47-128-179(20)61-59-129(178(18,19)127(179)58-62-181(128,22)180(101,21)64-66-182)283-145(253)57-34-98-83-226(225-224-98)84-139(242)194-68-29-27-30-103(149(192)254)198-138(241)60-69-195-150(255)114(71-89(4)5)209-161(266)115(72-90(6)7)210-159(264)111(44-54-142(247)248)203-153(258)106(39-49-131(185)234)201-156(261)110(43-53-141(245)246)206-165(270)121(78-135(189)238)214-151(256)104(31-26-28-67-183)199-155(260)109(42-52-140(243)244)202-152(257)105(38-48-130(184)233)200-154(259)107(40-50-132(186)235)205-164(269)122(79-136(190)239)215-158(263)108(41-51-133(187)236)207-170(275)124(85-227)218-160(265)112(45-55-143(249)250)204-157(262)113(46-56-144(251)252)208-173(278)146(93(12)24-2)221-167(272)116(73-91(8)9)211-171(276)125(86-228)219-162(267)119(76-99-82-193-88-196-99)217-174(279)147(94(13)25-3)222-168(273)117(74-92(10)11)212-172(277)126(87-229)220-175(280)148(95(14)230)223-169(274)118(75-97-32-35-100(232)36-33-97)213-166(271)123(80-137(191)240)216-163(268)120(77-134(188)237)197-96(15)231/h23,32-33,35-37,82-83,88-95,102-129,146-148,227-230,232H,1,24-31,34,38-81,84-87,183H2,2-22H3,(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,238)(H2,190,239)(H2,191,240)(H2,192,254)(H,193,196)(H,194,242)(H,195,255)(H,197,231)(H,198,241)(H,199,260)(H,200,259)(H,201,261)(H,202,257)(H,203,258)(H,204,262)(H,205,269)(H,206,270)(H,207,275)(H,208,278)(H,209,266)(H,210,264)(H,211,276)(H,212,277)(H,213,271)(H,214,256)(H,215,263)(H,216,268)(H,217,279)(H,218,265)(H,219,267)(H,220,280)(H,221,272)(H,222,273)(H,223,274)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)/t93-,94-,95+,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-,179-,180+,181+,182-/s2
PDB

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PC sid
UniChem
Article
PubMed
n/an/a 8.31E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay


J Med Chem 57: 7342-54 (2014)

More data for this
Ligand-Target Pair
GP41


(Human immunodeficiency virus 1)
BDBM50023608
PNG
(CHEMBL3341855)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[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)NCCC(=O)N[C@@H](CCCCNC(=O)Cn1cc(COC(=O)[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)nn1)C(N)=O
Show InChI InChI=1/C179H282N44O57/c1-23-90(13)144(218-165(269)114(69-87(7)8)208-169(273)123(81-225)216-160(264)117(72-96-77-190-84-193-96)214-172(276)145(91(14)24-2)219-166(270)115(70-88(9)10)209-170(274)124(82-226)217-173(277)146(92(15)227)220-167(271)116(71-95-31-33-98(230)34-32-95)210-164(268)121(76-135(188)238)213-161(265)118(73-132(185)235)194-93(16)228)171(275)205-111(44-54-142(249)250)155(259)201-110(43-53-141(247)248)158(262)215-122(80-224)168(272)204-106(39-49-131(184)234)156(260)212-120(75-134(187)237)162(266)202-105(38-48-130(183)233)152(256)197-103(36-46-128(181)231)150(254)199-107(40-50-138(241)242)153(257)196-102(30-25-27-64-180)149(253)211-119(74-133(186)236)163(267)203-108(41-51-139(243)244)154(258)198-104(37-47-129(182)232)151(255)200-109(42-52-140(245)246)157(261)207-113(68-86(5)6)159(263)206-112(67-85(3)4)148(252)192-66-58-136(239)195-101(147(189)251)29-26-28-65-191-137(240)79-223-78-97(221-222-223)83-279-174(278)179-61-55-99(89(11)12)143(179)100-35-45-126-176(20)59-57-127(280-94(17)229)175(18,19)125(176)56-60-178(126,22)177(100,21)62-63-179/h31-34,77-78,84-88,90-92,99-127,143-146,224-227,230H,11,23-30,35-76,79-83,180H2,1-10,12-22H3,(H2,181,231)(H2,182,232)(H2,183,233)(H2,184,234)(H2,185,235)(H2,186,236)(H2,187,237)(H2,188,238)(H2,189,251)(H,190,193)(H,191,240)(H,192,252)(H,194,228)(H,195,239)(H,196,257)(H,197,256)(H,198,258)(H,199,254)(H,200,255)(H,201,259)(H,202,266)(H,203,267)(H,204,272)(H,205,275)(H,206,263)(H,207,261)(H,208,273)(H,209,274)(H,210,268)(H,211,253)(H,212,260)(H,213,265)(H,214,276)(H,215,262)(H,216,264)(H,217,277)(H,218,269)(H,219,270)(H,220,271)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)/t90-,91-,92+,99-,100+,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-,143+,144-,145-,146-,176-,177+,178+,179-/s2
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.31E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay


J Med Chem 57: 7342-54 (2014)

More data for this
Ligand-Target Pair
GP41


(Human immunodeficiency virus 1)
BDBM50023612
PNG
(CHEMBL3341852)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[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)NCCC(=O)N[C@@H](CCCCNC(=O)Cn1cc(COC(=O)[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)nn1)C(N)=O
Show InChI InChI=1/C177H280N44O56/c1-22-89(13)142(216-163(267)112(68-86(7)8)206-167(271)121(80-223)214-158(262)115(71-94-76-188-83-191-94)212-170(274)143(90(14)23-2)217-164(268)113(69-87(9)10)207-168(272)122(81-224)215-171(275)144(91(15)225)218-165(269)114(70-93-30-32-96(227)33-31-93)208-162(266)119(75-133(186)236)211-159(263)116(72-130(183)233)192-92(16)226)169(273)203-109(43-53-140(247)248)153(257)199-108(42-52-139(245)246)156(260)213-120(79-222)166(270)202-104(38-48-129(182)232)154(258)210-118(74-132(185)235)160(264)200-103(37-47-128(181)231)150(254)195-101(35-45-126(179)229)148(252)197-105(39-49-136(239)240)151(255)194-100(29-24-26-63-178)147(251)209-117(73-131(184)234)161(265)201-106(40-50-137(241)242)152(256)196-102(36-46-127(180)230)149(253)198-107(41-51-138(243)244)155(259)205-111(67-85(5)6)157(261)204-110(66-84(3)4)146(250)190-65-57-134(237)193-99(145(187)249)28-25-27-64-189-135(238)78-221-77-95(219-220-221)82-277-172(276)177-60-54-97(88(11)12)141(177)98-34-44-124-174(19)58-56-125(228)173(17,18)123(174)55-59-176(124,21)175(98,20)61-62-177/h30-33,76-77,83-87,89-91,97-125,141-144,222-225,227-228H,11,22-29,34-75,78-82,178H2,1-10,12-21H3,(H2,179,229)(H2,180,230)(H2,181,231)(H2,182,232)(H2,183,233)(H2,184,234)(H2,185,235)(H2,186,236)(H2,187,249)(H,188,191)(H,189,238)(H,190,250)(H,192,226)(H,193,237)(H,194,255)(H,195,254)(H,196,256)(H,197,252)(H,198,253)(H,199,257)(H,200,264)(H,201,265)(H,202,270)(H,203,273)(H,204,261)(H,205,259)(H,206,271)(H,207,272)(H,208,266)(H,209,251)(H,210,258)(H,211,263)(H,212,274)(H,213,260)(H,214,262)(H,215,275)(H,216,267)(H,217,268)(H,218,269)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)/t89-,90-,91+,97-,98+,99-,100-,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-,141+,142-,143-,144-,174-,175+,176+,177-/s2
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.31E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay


J Med Chem 57: 7342-54 (2014)

More data for this
Ligand-Target Pair
GP41


(Human immunodeficiency virus 1)
BDBM50023613
PNG
(CHEMBL3341853)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[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)NCCC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]5[C@@H](CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)=C)C2(C)C)nn1)C(N)=O
Show InChI InChI=1/C179H282N44O57/c1-22-90(13)144(218-165(269)113(70-87(7)8)208-169(273)122(82-225)216-160(264)116(73-96-78-190-84-193-96)214-172(276)145(91(14)23-2)219-166(270)114(71-88(9)10)209-170(274)123(83-226)217-173(277)146(92(15)227)220-167(271)115(72-94-30-33-97(229)34-31-94)210-164(268)120(77-134(188)237)213-161(265)117(74-131(185)234)194-93(16)228)171(275)205-110(44-54-141(248)249)155(259)201-109(43-53-140(246)247)158(262)215-121(81-224)168(272)204-105(39-49-130(184)233)156(260)212-119(76-133(187)236)162(266)202-104(38-48-129(183)232)152(256)197-102(36-46-127(181)230)150(254)199-106(40-50-137(240)241)153(257)196-101(29-24-26-65-180)149(253)211-118(75-132(186)235)163(267)203-107(41-51-138(242)243)154(258)198-103(37-47-128(182)231)151(255)200-108(42-52-139(244)245)157(261)207-112(69-86(5)6)159(263)206-111(68-85(3)4)148(252)192-67-59-135(238)195-100(147(189)251)28-25-27-66-191-136(239)80-223-79-95(221-222-223)32-55-142(250)280-126-58-60-176(19)124(175(126,17)18)57-61-178(21)125(176)45-35-99-143-98(89(11)12)56-62-179(143,174(278)279)64-63-177(99,178)20/h30-31,33-34,78-79,84-88,90-92,98-126,143-146,224-227,229H,11,22-29,32,35-77,80-83,180H2,1-10,12-21H3,(H2,181,230)(H2,182,231)(H2,183,232)(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,251)(H,190,193)(H,191,239)(H,192,252)(H,194,228)(H,195,238)(H,196,257)(H,197,256)(H,198,258)(H,199,254)(H,200,255)(H,201,259)(H,202,266)(H,203,267)(H,204,272)(H,205,275)(H,206,263)(H,207,261)(H,208,273)(H,209,274)(H,210,268)(H,211,253)(H,212,260)(H,213,265)(H,214,276)(H,215,262)(H,216,264)(H,217,277)(H,218,269)(H,219,270)(H,220,271)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,278,279)/t90-,91-,92+,98-,99+,100-,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-,143+,144-,145-,146-,176-,177+,178+,179-/s2
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.31E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay


J Med Chem 57: 7342-54 (2014)

More data for this
Ligand-Target Pair
GP41


(Human immunodeficiency virus 1)
BDBM50023614
PNG
(CHEMBL3341854)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[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)NCCC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]5[C@@H](CC[C@@]5(CC[C@@]43C)C(=O)OCC=C)C(C)=C)C2(C)C)nn1)C(N)=O
Show InChI InChI=1/C182H286N44O57/c1-23-70-282-177(281)182-64-58-101(92(12)13)146(182)102-37-47-128-179(20)62-60-129(178(18,19)127(179)59-63-181(128,22)180(102,21)65-66-182)283-145(253)57-34-98-82-226(225-224-98)83-139(242)194-68-29-27-30-103(150(192)254)198-138(241)61-69-195-151(255)114(71-88(4)5)209-162(266)115(72-89(6)7)210-160(264)111(44-54-142(247)248)203-154(258)106(39-49-131(185)234)201-157(261)110(43-53-141(245)246)206-166(270)121(78-135(189)238)214-152(256)104(31-26-28-67-183)199-156(260)109(42-52-140(243)244)202-153(257)105(38-48-130(184)233)200-155(259)107(40-50-132(186)235)205-165(269)122(79-136(190)239)215-159(263)108(41-51-133(187)236)207-171(275)124(84-227)218-161(265)112(45-55-143(249)250)204-158(262)113(46-56-144(251)252)208-174(278)147(93(14)24-2)221-168(272)116(73-90(8)9)211-172(276)125(85-228)219-163(267)119(76-99-81-193-87-196-99)217-175(279)148(94(15)25-3)222-169(273)117(74-91(10)11)212-173(277)126(86-229)220-176(280)149(95(16)230)223-170(274)118(75-97-32-35-100(232)36-33-97)213-167(271)123(80-137(191)240)216-164(268)120(77-134(188)237)197-96(17)231/h23,32-33,35-36,81-82,87-91,93-95,101-129,146-149,227-230,232H,1,12,24-31,34,37-80,83-86,183H2,2-11,13-22H3,(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,238)(H2,190,239)(H2,191,240)(H2,192,254)(H,193,196)(H,194,242)(H,195,255)(H,197,231)(H,198,241)(H,199,260)(H,200,259)(H,201,261)(H,202,257)(H,203,258)(H,204,262)(H,205,269)(H,206,270)(H,207,275)(H,208,278)(H,209,266)(H,210,264)(H,211,276)(H,212,277)(H,213,271)(H,214,256)(H,215,263)(H,216,268)(H,217,279)(H,218,265)(H,219,267)(H,220,280)(H,221,272)(H,222,273)(H,223,274)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)/t93-,94-,95+,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-,179-,180+,181+,182-/s2
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.31E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay


J Med Chem 57: 7342-54 (2014)

More data for this
Ligand-Target Pair
GP41


(Human immunodeficiency virus 1)
BDBM50023609
PNG
(CHEMBL3341856)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[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)NCCC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]43C)C(=O)OCC=C)C2(C)C)nn1)C(N)=O
Show InChI InChI=1/C182H286N44O57/c1-23-70-282-177(281)182-64-58-94(14)95(15)146(182)102-37-47-128-179(20)62-60-129(178(18,19)127(179)59-63-181(128,22)180(102,21)65-66-182)283-145(253)57-34-99-82-226(225-224-99)83-139(242)194-68-29-27-30-103(150(192)254)198-138(241)61-69-195-151(255)114(71-88(4)5)209-162(266)115(72-89(6)7)210-160(264)111(44-54-142(247)248)203-154(258)106(39-49-131(185)234)201-157(261)110(43-53-141(245)246)206-166(270)121(78-135(189)238)214-152(256)104(31-26-28-67-183)199-156(260)109(42-52-140(243)244)202-153(257)105(38-48-130(184)233)200-155(259)107(40-50-132(186)235)205-165(269)122(79-136(190)239)215-159(263)108(41-51-133(187)236)207-171(275)124(84-227)218-161(265)112(45-55-143(249)250)204-158(262)113(46-56-144(251)252)208-174(278)147(92(12)24-2)221-168(272)116(73-90(8)9)211-172(276)125(85-228)219-163(267)119(76-100-81-193-87-196-100)217-175(279)148(93(13)25-3)222-169(273)117(74-91(10)11)212-173(277)126(86-229)220-176(280)149(96(16)230)223-170(274)118(75-98-32-35-101(232)36-33-98)213-167(271)123(80-137(191)240)216-164(268)120(77-134(188)237)197-97(17)231/h23,32-33,35-37,81-82,87-96,103-129,146-149,227-230,232H,1,24-31,34,38-80,83-86,183H2,2-22H3,(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,238)(H2,190,239)(H2,191,240)(H2,192,254)(H,193,196)(H,194,242)(H,195,255)(H,197,231)(H,198,241)(H,199,260)(H,200,259)(H,201,261)(H,202,257)(H,203,258)(H,204,262)(H,205,269)(H,206,270)(H,207,275)(H,208,278)(H,209,266)(H,210,264)(H,211,276)(H,212,277)(H,213,271)(H,214,256)(H,215,263)(H,216,268)(H,217,279)(H,218,265)(H,219,267)(H,220,280)(H,221,272)(H,222,273)(H,223,274)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)/t92-,93-,94+,95-,96+,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-,179-,180+,181+,182-/s2
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.31E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay


J Med Chem 57: 7342-54 (2014)

More data for this
Ligand-Target Pair