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Compile Data Set for Download or QSAR

Found 824 hits Enz. Inhib. hit(s) with Target = 'envelope glycoprotein'   
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...)
BDBM50436321
PNG
(CHEMBL3037796)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(NCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C133H213N39O31S6/c1-67(2)47-85-110(182)146-58-104(178)151-81(32-24-43-143-132(138)139)112(184)166-95-61-205-204-46-41-103(177)152-93(55-102(136)176)122(194)160-89(51-71(9)10)118(190)162-92(54-80-57-142-66-148-80)121(193)161-90(52-76-27-18-16-19-28-76)119(191)169-98-64-208-206-62-96(168-120(192)91(53-77-35-37-79(38-36-77)145-56-78-29-20-17-21-30-78)163-130(202)107(75(15)174)171-129(201)100-34-26-45-172(100)131(203)74(14)150-125(95)197)124(196)149-73(13)109(181)165-99(128(200)170-106(72(11)12)108(137)180)65-209-207-63-97(167-114(186)83(33-25-44-144-133(140)141)154-117(189)88(50-70(7)8)159-115(187)84(156-127(98)199)39-40-101(135)175)126(198)155-82(31-22-23-42-134)113(185)164-94(60-173)123(195)158-86(48-68(3)4)111(183)147-59-105(179)153-87(49-69(5)6)116(188)157-85/h16,18-19,27-28,35-38,57,66-75,78,81-100,106-107,145,173-174H,17,20-26,29-34,39-56,58-65,134H2,1-15H3,(H2,135,175)(H2,136,176)(H2,137,180)(H,142,148)(H,146,182)(H,147,183)(H,149,196)(H,150,197)(H,151,178)(H,152,177)(H,153,179)(H,154,189)(H,155,198)(H,156,199)(H,157,188)(H,158,195)(H,159,187)(H,160,194)(H,161,193)(H,162,190)(H,163,202)(H,164,185)(H,165,181)(H,166,184)(H,167,186)(H,168,192)(H,169,191)(H,170,200)(H,171,201)(H4,138,139,143)(H4,140,141,144)/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,106-,107-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.260n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436320
PNG
(CHEMBL3037792)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCSCCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C130H208N38O33S7/c1-65(2)46-82-107(179)142-56-101(175)147-78(27-21-38-140-129(135)136)109(181)162-92-59-204-203-43-36-100(174)148-90(54-99(133)173)119(191)156-86(50-69(9)10)115(187)158-89(53-76-55-139-64-144-76)118(190)157-87(51-74-24-17-16-18-25-74)116(188)165-95-62-207-205-60-93(164-117(189)88(52-75-30-32-77(33-31-75)201-42-45-202-44-41-169)159-127(199)104(73(15)171)167-126(198)97-29-23-40-168(97)128(200)72(14)146-122(92)194)121(193)145-71(13)106(178)161-96(125(197)166-103(70(11)12)105(134)177)63-208-206-61-94(163-111(183)80(28-22-39-141-130(137)138)150-114(186)85(49-68(7)8)155-112(184)81(152-124(95)196)34-35-98(132)172)123(195)151-79(26-19-20-37-131)110(182)160-91(58-170)120(192)154-83(47-66(3)4)108(180)143-57-102(176)149-84(48-67(5)6)113(185)153-82/h16-18,24-25,30-33,55,64-73,78-97,103-104,169-171H,19-23,26-29,34-54,56-63,131H2,1-15H3,(H2,132,172)(H2,133,173)(H2,134,177)(H,139,144)(H,142,179)(H,143,180)(H,145,193)(H,146,194)(H,147,175)(H,148,174)(H,149,176)(H,150,186)(H,151,195)(H,152,196)(H,153,185)(H,154,192)(H,155,184)(H,156,191)(H,157,190)(H,158,187)(H,159,199)(H,160,182)(H,161,178)(H,162,181)(H,163,183)(H,164,189)(H,165,188)(H,166,197)(H,167,198)(H4,135,136,140)(H4,137,138,141)/t71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,103-,104-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.280n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436319
PNG
(CHEMBL3037791)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCCCCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C131H210N38O33S6/c1-66(2)47-83-108(180)143-57-102(176)148-79(30-24-41-141-130(136)137)110(182)163-93-60-204-203-46-39-101(175)149-91(55-100(134)174)120(192)157-87(51-70(9)10)116(188)159-90(54-77-56-140-65-145-77)119(191)158-88(52-75-27-18-16-19-28-75)117(189)166-96-63-207-205-61-94(165-118(190)89(53-76-33-35-78(36-34-76)202-45-23-17-22-44-170)160-128(200)105(74(15)172)168-127(199)98-32-26-43-169(98)129(201)73(14)147-123(93)195)122(194)146-72(13)107(179)162-97(126(198)167-104(71(11)12)106(135)178)64-208-206-62-95(164-112(184)81(31-25-42-142-131(138)139)151-115(187)86(50-69(7)8)156-113(185)82(153-125(96)197)37-38-99(133)173)124(196)152-80(29-20-21-40-132)111(183)161-92(59-171)121(193)155-84(48-67(3)4)109(181)144-58-103(177)150-85(49-68(5)6)114(186)154-83/h16,18-19,27-28,33-36,56,65-74,79-98,104-105,170-172H,17,20-26,29-32,37-55,57-64,132H2,1-15H3,(H2,133,173)(H2,134,174)(H2,135,178)(H,140,145)(H,143,180)(H,144,181)(H,146,194)(H,147,195)(H,148,176)(H,149,175)(H,150,177)(H,151,187)(H,152,196)(H,153,197)(H,154,186)(H,155,193)(H,156,185)(H,157,192)(H,158,191)(H,159,188)(H,160,200)(H,161,183)(H,162,179)(H,163,182)(H,164,184)(H,165,190)(H,166,189)(H,167,198)(H,168,199)(H4,136,137,141)(H4,138,139,142)/t72-,73-,74+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,104-,105-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436318
PNG
(CHEMBL3037787)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCc4ccccc4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C134H208N38O32S6/c1-68(2)49-86-111(182)146-59-105(178)151-82(32-24-44-144-133(139)140)113(184)166-96-62-206-205-48-42-104(177)152-94(57-103(137)176)123(194)160-90(53-72(9)10)119(190)162-93(56-80-58-143-67-148-80)122(193)161-91(54-78-29-20-17-21-30-78)120(191)169-99-65-209-207-63-97(168-121(192)92(55-79-35-37-81(38-36-79)204-47-41-77-27-18-16-19-28-77)163-131(202)108(76(15)174)171-130(201)101-34-26-46-172(101)132(203)75(14)150-126(96)197)125(196)149-74(13)110(181)165-100(129(200)170-107(73(11)12)109(138)180)66-210-208-64-98(167-115(186)84(33-25-45-145-134(141)142)154-118(189)89(52-71(7)8)159-116(187)85(156-128(99)199)39-40-102(136)175)127(198)155-83(31-22-23-43-135)114(185)164-95(61-173)124(195)158-87(50-69(3)4)112(183)147-60-106(179)153-88(51-70(5)6)117(188)157-86/h16-21,27-30,35-38,58,67-76,82-101,107-108,173-174H,22-26,31-34,39-57,59-66,135H2,1-15H3,(H2,136,175)(H2,137,176)(H2,138,180)(H,143,148)(H,146,182)(H,147,183)(H,149,196)(H,150,197)(H,151,178)(H,152,177)(H,153,179)(H,154,189)(H,155,198)(H,156,199)(H,157,188)(H,158,195)(H,159,187)(H,160,194)(H,161,193)(H,162,190)(H,163,202)(H,164,185)(H,165,181)(H,166,184)(H,167,186)(H,168,192)(H,169,191)(H,170,200)(H,171,201)(H4,139,140,144)(H4,141,142,145)/t74-,75-,76+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101+,107-,108-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.320n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436317
PNG
(CHEMBL3037785)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C133H212N38O32S6/c1-67(2)47-85-110(181)145-57-104(177)150-81(32-24-43-143-132(138)139)112(183)165-95-61-205-204-46-41-103(176)151-93(55-102(136)175)122(193)159-89(51-71(9)10)118(189)161-92(54-79-56-142-66-147-79)121(192)160-90(52-76-27-18-16-19-28-76)119(190)168-98-64-208-206-62-96(167-120(191)91(53-77-35-37-80(38-36-77)203-60-78-29-20-17-21-30-78)162-130(201)107(75(15)173)170-129(200)100-34-26-45-171(100)131(202)74(14)149-125(95)196)124(195)148-73(13)109(180)164-99(128(199)169-106(72(11)12)108(137)179)65-209-207-63-97(166-114(185)83(33-25-44-144-133(140)141)153-117(188)88(50-70(7)8)158-115(186)84(155-127(98)198)39-40-101(135)174)126(197)154-82(31-22-23-42-134)113(184)163-94(59-172)123(194)157-86(48-68(3)4)111(182)146-58-105(178)152-87(49-69(5)6)116(187)156-85/h16,18-19,27-28,35-38,56,66-75,78,81-100,106-107,172-173H,17,20-26,29-34,39-55,57-65,134H2,1-15H3,(H2,135,174)(H2,136,175)(H2,137,179)(H,142,147)(H,145,181)(H,146,182)(H,148,195)(H,149,196)(H,150,177)(H,151,176)(H,152,178)(H,153,188)(H,154,197)(H,155,198)(H,156,187)(H,157,194)(H,158,186)(H,159,193)(H,160,192)(H,161,189)(H,162,201)(H,163,184)(H,164,180)(H,165,183)(H,166,185)(H,167,191)(H,168,190)(H,169,199)(H,170,200)(H4,138,139,143)(H4,140,141,144)/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,106-,107-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.350n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436316
PNG
(CHEMBL3037786)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCC4CCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C133H212N38O32S6/c1-67(2)48-85-110(181)145-58-104(177)150-81(31-23-43-143-132(138)139)112(183)165-95-61-205-204-47-41-103(176)151-93(56-102(136)175)122(193)159-89(52-71(9)10)118(189)161-92(55-79-57-142-66-147-79)121(192)160-90(53-77-28-17-16-18-29-77)119(190)168-98-64-208-206-62-96(167-120(191)91(54-78-34-36-80(37-35-78)203-46-40-76-26-19-20-27-76)162-130(201)107(75(15)173)170-129(200)100-33-25-45-171(100)131(202)74(14)149-125(95)196)124(195)148-73(13)109(180)164-99(128(199)169-106(72(11)12)108(137)179)65-209-207-63-97(166-114(185)83(32-24-44-144-133(140)141)153-117(188)88(51-70(7)8)158-115(186)84(155-127(98)198)38-39-101(135)174)126(197)154-82(30-21-22-42-134)113(184)163-94(60-172)123(194)157-86(49-68(3)4)111(182)146-59-105(178)152-87(50-69(5)6)116(187)156-85/h16-18,28-29,34-37,57,66-76,81-100,106-107,172-173H,19-27,30-33,38-56,58-65,134H2,1-15H3,(H2,135,174)(H2,136,175)(H2,137,179)(H,142,147)(H,145,181)(H,146,182)(H,148,195)(H,149,196)(H,150,177)(H,151,176)(H,152,178)(H,153,188)(H,154,197)(H,155,198)(H,156,187)(H,157,194)(H,158,186)(H,159,193)(H,160,192)(H,161,189)(H,162,201)(H,163,184)(H,164,180)(H,165,183)(H,166,185)(H,167,191)(H,168,190)(H,169,199)(H,170,200)(H4,138,139,143)(H4,140,141,144)/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,106-,107-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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UniChem

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n/an/a 0.5n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436315
PNG
(CHEMBL2398774)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C126H200N38O31S6/c1-62(2)43-78-103(174)138-53-97(170)143-74(32-24-39-136-125(131)132)105(176)158-88-56-197-196-42-37-96(169)144-86(51-95(129)168)115(186)152-82(47-66(9)10)111(182)154-85(50-73-52-135-61-140-73)114(185)153-83(48-71-27-18-16-19-28-71)112(183)161-91-59-200-198-57-89(160-113(184)84(49-72-29-20-17-21-30-72)155-123(194)100(70(15)166)163-122(193)93-34-26-41-164(93)124(195)69(14)142-118(88)189)117(188)141-68(13)102(173)157-92(121(192)162-99(67(11)12)101(130)172)60-201-199-58-90(159-107(178)76(33-25-40-137-126(133)134)146-110(181)81(46-65(7)8)151-108(179)77(148-120(91)191)35-36-94(128)167)119(190)147-75(31-22-23-38-127)106(177)156-87(55-165)116(187)150-79(44-63(3)4)104(175)139-54-98(171)145-80(45-64(5)6)109(180)149-78/h16-21,27-30,52,61-70,74-93,99-100,165-166H,22-26,31-51,53-60,127H2,1-15H3,(H2,128,167)(H2,129,168)(H2,130,172)(H,135,140)(H,138,174)(H,139,175)(H,141,188)(H,142,189)(H,143,170)(H,144,169)(H,145,171)(H,146,181)(H,147,190)(H,148,191)(H,149,180)(H,150,187)(H,151,179)(H,152,186)(H,153,185)(H,154,182)(H,155,194)(H,156,177)(H,157,173)(H,158,176)(H,159,178)(H,160,184)(H,161,183)(H,162,192)(H,163,193)(H4,131,132,136)(H4,133,134,137)/t68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,99-,100-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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UniChem

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n/an/a 0.520n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436314
PNG
(CHEMBL3037790)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCCCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C130H208N38O33S6/c1-65(2)46-82-107(179)142-56-101(175)147-78(29-23-40-140-129(135)136)109(181)162-92-59-203-202-45-38-100(174)148-90(54-99(133)173)119(191)156-86(50-69(9)10)115(187)158-89(53-76-55-139-64-144-76)118(190)157-87(51-74-26-17-16-18-27-74)116(188)165-95-62-206-204-60-93(164-117(189)88(52-75-32-34-77(35-33-75)201-44-22-21-43-169)159-127(199)104(73(15)171)167-126(198)97-31-25-42-168(97)128(200)72(14)146-122(92)194)121(193)145-71(13)106(178)161-96(125(197)166-103(70(11)12)105(134)177)63-207-205-61-94(163-111(183)80(30-24-41-141-130(137)138)150-114(186)85(49-68(7)8)155-112(184)81(152-124(95)196)36-37-98(132)172)123(195)151-79(28-19-20-39-131)110(182)160-91(58-170)120(192)154-83(47-66(3)4)108(180)143-57-102(176)149-84(48-67(5)6)113(185)153-82/h16-18,26-27,32-35,55,64-73,78-97,103-104,169-171H,19-25,28-31,36-54,56-63,131H2,1-15H3,(H2,132,172)(H2,133,173)(H2,134,177)(H,139,144)(H,142,179)(H,143,180)(H,145,193)(H,146,194)(H,147,175)(H,148,174)(H,149,176)(H,150,186)(H,151,195)(H,152,196)(H,153,185)(H,154,192)(H,155,184)(H,156,191)(H,157,190)(H,158,187)(H,159,199)(H,160,182)(H,161,178)(H,162,181)(H,163,183)(H,164,189)(H,165,188)(H,166,197)(H,167,198)(H4,135,136,140)(H4,137,138,141)/t71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,103-,104-/m0/s1
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UniProtKB/SwissProt

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n/an/a 0.860n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436313
PNG
(CHEMBL3037788)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C134H214N38O32S6/c1-68(2)49-86-111(182)146-59-105(178)151-82(32-24-44-144-133(139)140)113(184)166-96-62-206-205-48-42-104(177)152-94(57-103(137)176)123(194)160-90(53-72(9)10)119(190)162-93(56-80-58-143-67-148-80)122(193)161-91(54-78-29-20-17-21-30-78)120(191)169-99-65-209-207-63-97(168-121(192)92(55-79-35-37-81(38-36-79)204-47-41-77-27-18-16-19-28-77)163-131(202)108(76(15)174)171-130(201)101-34-26-46-172(101)132(203)75(14)150-126(96)197)125(196)149-74(13)110(181)165-100(129(200)170-107(73(11)12)109(138)180)66-210-208-64-98(167-115(186)84(33-25-45-145-134(141)142)154-118(189)89(52-71(7)8)159-116(187)85(156-128(99)199)39-40-102(136)175)127(198)155-83(31-22-23-43-135)114(185)164-95(61-173)124(195)158-87(50-69(3)4)112(183)147-60-106(179)153-88(51-70(5)6)117(188)157-86/h17,20-21,29-30,35-38,58,67-77,82-101,107-108,173-174H,16,18-19,22-28,31-34,39-57,59-66,135H2,1-15H3,(H2,136,175)(H2,137,176)(H2,138,180)(H,143,148)(H,146,182)(H,147,183)(H,149,196)(H,150,197)(H,151,178)(H,152,177)(H,153,179)(H,154,189)(H,155,198)(H,156,199)(H,157,188)(H,158,195)(H,159,187)(H,160,194)(H,161,193)(H,162,190)(H,163,202)(H,164,185)(H,165,181)(H,166,184)(H,167,186)(H,168,192)(H,169,191)(H,170,200)(H,171,201)(H4,139,140,144)(H4,141,142,145)/t74-,75-,76+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101+,107-,108-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 1.10n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436312
PNG
(CHEMBL3037797)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C132H204N38O31S6/c1-66(2)47-84-109(180)144-57-103(176)149-80(32-24-43-142-131(137)138)111(182)164-94-60-203-202-46-41-102(175)150-92(55-101(135)174)121(192)158-88(51-70(9)10)117(188)160-91(54-79-56-141-65-146-79)120(191)159-89(52-75-27-18-16-19-28-75)118(189)167-97-63-206-204-61-95(166-119(190)90(53-76-35-37-78(38-36-76)77-29-20-17-21-30-77)161-129(200)106(74(15)172)169-128(199)99-34-26-45-170(99)130(201)73(14)148-124(94)195)123(194)147-72(13)108(179)163-98(127(198)168-105(71(11)12)107(136)178)64-207-205-62-96(165-113(184)82(33-25-44-143-132(139)140)152-116(187)87(50-69(7)8)157-114(185)83(154-126(97)197)39-40-100(134)173)125(196)153-81(31-22-23-42-133)112(183)162-93(59-171)122(193)156-85(48-67(3)4)110(181)145-58-104(177)151-86(49-68(5)6)115(186)155-84/h16-21,27-30,35-38,56,65-74,80-99,105-106,171-172H,22-26,31-34,39-55,57-64,133H2,1-15H3,(H2,134,173)(H2,135,174)(H2,136,178)(H,141,146)(H,144,180)(H,145,181)(H,147,194)(H,148,195)(H,149,176)(H,150,175)(H,151,177)(H,152,187)(H,153,196)(H,154,197)(H,155,186)(H,156,193)(H,157,185)(H,158,192)(H,159,191)(H,160,188)(H,161,200)(H,162,183)(H,163,179)(H,164,182)(H,165,184)(H,166,190)(H,167,189)(H,168,198)(H,169,199)(H4,137,138,142)(H4,139,140,143)/t72-,73-,74+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,105-,106-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 1.40n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436326
PNG
(CHEMBL3037789)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C135H216N38O32S6/c1-69(2)50-87-112(183)147-60-106(179)152-83(34-24-45-145-134(140)141)114(185)167-97-63-207-206-49-43-105(178)153-95(58-104(138)177)124(195)161-91(54-73(9)10)120(191)163-94(57-81-59-144-68-149-81)123(194)162-92(55-79-30-20-17-21-31-79)121(192)170-100-66-210-208-64-98(169-122(193)93(56-80-37-39-82(40-38-80)205-48-27-32-78-28-18-16-19-29-78)164-132(203)109(77(15)175)172-131(202)102-36-26-47-173(102)133(204)76(14)151-127(97)198)126(197)150-75(13)111(182)166-101(130(201)171-108(74(11)12)110(139)181)67-211-209-65-99(168-116(187)85(35-25-46-146-135(142)143)155-119(190)90(53-72(7)8)160-117(188)86(157-129(100)200)41-42-103(137)176)128(199)156-84(33-22-23-44-136)115(186)165-96(62-174)125(196)159-88(51-70(3)4)113(184)148-61-107(180)154-89(52-71(5)6)118(189)158-87/h17,20-21,30-31,37-40,59,68-78,83-102,108-109,174-175H,16,18-19,22-29,32-36,41-58,60-67,136H2,1-15H3,(H2,137,176)(H2,138,177)(H2,139,181)(H,144,149)(H,147,183)(H,148,184)(H,150,197)(H,151,198)(H,152,179)(H,153,178)(H,154,180)(H,155,190)(H,156,199)(H,157,200)(H,158,189)(H,159,196)(H,160,188)(H,161,195)(H,162,194)(H,163,191)(H,164,203)(H,165,186)(H,166,182)(H,167,185)(H,168,187)(H,169,193)(H,170,192)(H,171,201)(H,172,202)(H4,140,141,145)(H4,142,143,146)/t75-,76-,77+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,108-,109-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 5.20n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436325
PNG
(CHEMBL3037793)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCC4CCCN4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C131H209N39O32S6/c1-65(2)45-83-108(180)144-55-102(176)149-79(29-22-41-142-130(136)137)110(182)164-93-59-204-203-44-38-101(175)150-91(53-100(134)174)120(192)158-87(49-69(9)10)116(188)160-90(52-77-54-140-64-146-77)119(191)159-88(50-74-25-17-16-18-26-74)117(189)167-96-62-207-205-60-94(166-118(190)89(51-75-32-34-78(35-33-75)202-58-76-27-21-40-141-76)161-128(200)105(73(15)172)169-127(199)98-31-24-43-170(98)129(201)72(14)148-123(93)195)122(194)147-71(13)107(179)163-97(126(198)168-104(70(11)12)106(135)178)63-208-206-61-95(165-112(184)81(30-23-42-143-131(138)139)152-115(187)86(48-68(7)8)157-113(185)82(154-125(96)197)36-37-99(133)173)124(196)153-80(28-19-20-39-132)111(183)162-92(57-171)121(193)156-84(46-66(3)4)109(181)145-56-103(177)151-85(47-67(5)6)114(186)155-83/h16-18,25-26,32-35,54,64-73,76,79-98,104-105,141,171-172H,19-24,27-31,36-53,55-63,132H2,1-15H3,(H2,133,173)(H2,134,174)(H2,135,178)(H,140,146)(H,144,180)(H,145,181)(H,147,194)(H,148,195)(H,149,176)(H,150,175)(H,151,177)(H,152,187)(H,153,196)(H,154,197)(H,155,186)(H,156,193)(H,157,185)(H,158,192)(H,159,191)(H,160,188)(H,161,200)(H,162,183)(H,163,179)(H,164,182)(H,165,184)(H,166,190)(H,167,189)(H,168,198)(H,169,199)(H4,136,137,142)(H4,138,139,143)/t71-,72-,73+,76?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,104-,105-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436324
PNG
(CHEMBL3037798)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCS(=O)CCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C130H208N38O34S7/c1-65(2)46-82-107(179)142-56-101(175)147-78(27-21-38-140-129(135)136)109(181)162-92-59-204-203-43-36-100(174)148-90(54-99(133)173)119(191)156-86(50-69(9)10)115(187)158-89(53-76-55-139-64-144-76)118(190)157-87(51-74-24-17-16-18-25-74)116(188)165-95-62-207-205-60-93(164-117(189)88(52-75-30-32-77(33-31-75)202-42-45-209(201)44-41-169)159-127(199)104(73(15)171)167-126(198)97-29-23-40-168(97)128(200)72(14)146-122(92)194)121(193)145-71(13)106(178)161-96(125(197)166-103(70(11)12)105(134)177)63-208-206-61-94(163-111(183)80(28-22-39-141-130(137)138)150-114(186)85(49-68(7)8)155-112(184)81(152-124(95)196)34-35-98(132)172)123(195)151-79(26-19-20-37-131)110(182)160-91(58-170)120(192)154-83(47-66(3)4)108(180)143-57-102(176)149-84(48-67(5)6)113(185)153-82/h16-18,24-25,30-33,55,64-73,78-97,103-104,169-171H,19-23,26-29,34-54,56-63,131H2,1-15H3,(H2,132,172)(H2,133,173)(H2,134,177)(H,139,144)(H,142,179)(H,143,180)(H,145,193)(H,146,194)(H,147,175)(H,148,174)(H,149,176)(H,150,186)(H,151,195)(H,152,196)(H,153,185)(H,154,192)(H,155,184)(H,156,191)(H,157,190)(H,158,187)(H,159,199)(H,160,182)(H,161,178)(H,162,181)(H,163,183)(H,164,189)(H,165,188)(H,166,197)(H,167,198)(H4,135,136,140)(H4,137,138,141)/t71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,103-,104-,209?/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436323
PNG
(CHEMBL3037794)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(cc1)C(C)C)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C129H206N38O31S6/c1-63(2)44-81-106(177)141-54-100(173)146-77(29-23-40-139-128(134)135)108(179)161-91-57-200-199-43-38-99(172)147-89(52-98(132)171)118(189)155-85(48-67(9)10)114(185)157-88(51-76-53-138-62-143-76)117(188)156-86(49-73-26-19-18-20-27-73)115(186)164-94-60-203-201-58-92(163-116(187)87(50-74-32-34-75(35-33-74)68(11)12)158-126(197)103(72(17)169)166-125(196)96-31-25-42-167(96)127(198)71(16)145-121(91)192)120(191)144-70(15)105(176)160-95(124(195)165-102(69(13)14)104(133)175)61-204-202-59-93(162-110(181)79(30-24-41-140-129(136)137)149-113(184)84(47-66(7)8)154-111(182)80(151-123(94)194)36-37-97(131)170)122(193)150-78(28-21-22-39-130)109(180)159-90(56-168)119(190)153-82(45-64(3)4)107(178)142-55-101(174)148-83(46-65(5)6)112(183)152-81/h18-20,26-27,32-35,53,62-72,77-96,102-103,168-169H,21-25,28-31,36-52,54-61,130H2,1-17H3,(H2,131,170)(H2,132,171)(H2,133,175)(H,138,143)(H,141,177)(H,142,178)(H,144,191)(H,145,192)(H,146,173)(H,147,172)(H,148,174)(H,149,184)(H,150,193)(H,151,194)(H,152,183)(H,153,190)(H,154,182)(H,155,189)(H,156,188)(H,157,185)(H,158,197)(H,159,180)(H,160,176)(H,161,179)(H,162,181)(H,163,187)(H,164,186)(H,165,195)(H,166,196)(H4,134,135,139)(H4,136,137,140)/t70-,71-,72+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,102-,103-/m0/s1
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n/an/a 284n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM46246
PNG
(4-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)-2-furanyl]me...)
Show SMILES OC(=O)CCCN1C(=S)S\C(=C/c2ccc(o2)-c2nc3ccccc3s2)C1=O
Show InChI InChI=1S/C19H14N2O4S3/c22-16(23)6-3-9-21-18(24)15(28-19(21)26)10-11-7-8-13(25-11)17-20-12-4-1-2-5-14(12)27-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,23)/b15-10-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM68186
PNG
(2-({[5-[4-(tert-butyl)phenyl]-2-(methoxycarbonyl)-...)
Show SMILES COC(=O)c1sc(cc1NC(=O)c1ccccc1C(O)=O)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM46246
PNG
(4-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)-2-furanyl]me...)
Show SMILES OC(=O)CCCN1C(=S)S\C(=C/c2ccc(o2)-c2nc3ccccc3s2)C1=O
Show InChI InChI=1S/C19H14N2O4S3/c22-16(23)6-3-9-21-18(24)15(28-19(21)26)10-11-7-8-13(25-11)17-20-12-4-1-2-5-14(12)27-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,23)/b15-10-
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n/an/a 1.76E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50436322
PNG
(CHEMBL3037795)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(cc1)C(C)(C)C)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C130H208N38O31S6/c1-64(2)45-81-106(178)142-55-100(174)147-77(30-24-41-140-128(135)136)108(180)162-91-58-201-200-44-39-99(173)148-89(53-98(133)172)118(190)156-85(49-68(9)10)114(186)158-88(52-76-54-139-63-144-76)117(189)157-86(50-73-27-20-19-21-28-73)115(187)165-94-61-204-202-59-92(164-116(188)87(51-74-33-35-75(36-34-74)130(16,17)18)159-126(198)103(72(15)170)167-125(197)96-32-26-43-168(96)127(199)71(14)146-121(91)193)120(192)145-70(13)105(177)161-95(124(196)166-102(69(11)12)104(134)176)62-205-203-60-93(163-110(182)79(31-25-42-141-129(137)138)150-113(185)84(48-67(7)8)155-111(183)80(152-123(94)195)37-38-97(132)171)122(194)151-78(29-22-23-40-131)109(181)160-90(57-169)119(191)154-82(46-65(3)4)107(179)143-56-101(175)149-83(47-66(5)6)112(184)153-81/h19-21,27-28,33-36,54,63-72,77-96,102-103,169-170H,22-26,29-32,37-53,55-62,131H2,1-18H3,(H2,132,171)(H2,133,172)(H2,134,176)(H,139,144)(H,142,178)(H,143,179)(H,145,192)(H,146,193)(H,147,174)(H,148,173)(H,149,175)(H,150,185)(H,151,194)(H,152,195)(H,153,184)(H,154,191)(H,155,183)(H,156,190)(H,157,189)(H,158,186)(H,159,198)(H,160,181)(H,161,177)(H,162,180)(H,163,182)(H,164,188)(H,165,187)(H,166,196)(H,167,197)(H4,135,136,140)(H4,137,138,141)/t70-,71-,72+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,102-,103-/m0/s1
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n/an/a 2.03E+3n/an/an/an/an/an/a



iBiTecS, CEA

Curated by ChEMBL


Assay Description
Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA


J Med Chem 56: 5033-47 (2013)


Article DOI: 10.1021/jm4002988
BindingDB Entry DOI: 10.7270/Q2154JFM
More data for this
Ligand-Target Pair
Envelope glycoprotein gp70


(Mouse mammary tumor virus (strain GR) (MMTV))
BDBM50273848
PNG
(1-Chloro-6-methoxy-3,4-dihydronaphthalene-2-carbox...)
Show SMILES COc1ccc2C(Cl)=C(CCc2c1)C=NN=C(N)N
Show InChI InChI=1S/C13H15ClN4O/c1-19-10-4-5-11-8(6-10)2-3-9(12(11)14)7-17-18-13(15)16/h4-7H,2-3H2,1H3,(H4,15,16,18)
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha (unknown origin) expressed in human HEC1 cells after 24 h...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM31712
PNG
(HEXACHLOROPHENE | MLS000028433 | SMR000058356 | ci...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
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n/an/a 2.20E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM54136
PNG
(2-[[(Z)-[1,3-diketo-2-[3-[(2-methoxyphenyl)sulfamo...)
Show SMILES COc1ccccc1NS(=O)(=O)c1cccc(c1)-n1c(O)c(C=Nc2ccccc2C(O)=O)c2ccccc2c1=O
Show InChI InChI=1S/C30H23N3O7S/c1-40-27-16-7-6-15-26(27)32-41(38,39)20-10-8-9-19(17-20)33-28(34)22-12-3-2-11-21(22)24(29(33)35)18-31-25-14-5-4-13-23(25)30(36)37/h2-18,32,35H,1H3,(H,36,37)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM53954
PNG
(5-(2-hydroxy-3,5-dinitro-phenyl)-2,2-dimethyl-1,3,...)
Show SMILES CC1(C)CC(=O)C2=C(C1)c1c(NC2c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O)ccc2ccccc12
Show InChI InChI=1S/C25H21N3O6/c1-25(2)11-17-21-15-6-4-3-5-13(15)7-8-18(21)26-23(22(17)20(29)12-25)16-9-14(27(31)32)10-19(24(16)30)28(33)34/h3-10,23,26,30H,11-12H2,1-2H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
Envelope glycoprotein gp70


(Mouse mammary tumor virus (strain GR) (MMTV))
BDBM50273849
PNG
(1-Chloro-5,7-dimethyl-3,4-dihydronaphthalene-2-car...)
Show SMILES Cc1cc(C)c2CCC(C=NN=C(N)N)=C(Cl)c2c1
Show InChI InChI=1S/C14H17ClN4/c1-8-5-9(2)11-4-3-10(7-18-19-14(16)17)13(15)12(11)6-8/h5-7H,3-4H2,1-2H3,(H4,16,17,19)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha (unknown origin) expressed in human HEC1 cells after 24 h...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM70233
PNG
(3-bromanyl-5,7-dinitro-2-phenyl-1-benzofuran-4-ol ...)
Show SMILES Oc1c(cc([N+]([O-])=O)c2oc(c(Br)c12)-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C14H7BrN2O6/c15-11-10-12(18)8(16(19)20)6-9(17(21)22)14(10)23-13(11)7-4-2-1-3-5-7/h1-6,18H
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n/an/a 2.50E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
Envelope glycoprotein gp70


(Mouse mammary tumor virus (strain GR) (MMTV))
BDBM50273883
PNG
(CHEMBL460174 | beta-Chloro-alpha-methylcinnamaldeh...)
Show SMILES CC(C=NN=C(N)N)=C(Cl)c1ccccc1
Show InChI InChI=1S/C11H13ClN4/c1-8(7-15-16-11(13)14)10(12)9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,16)
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha (unknown origin) expressed in human HEC1 cells after 24 h...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM70239
PNG
(2-[[3-(4-chloranylphenoxy)phenyl]methyl-[(1S)-1,2,...)
Show SMILES OC(=O)c1ccccc1C(=O)N(Cc1cccc(Oc2ccc(Cl)cc2)c1)[C@H]1CCCc2ccccc12
Show InChI InChI=1S/C31H26ClNO4/c32-23-15-17-24(18-16-23)37-25-10-5-7-21(19-25)20-33(29-14-6-9-22-8-1-2-11-26(22)29)30(34)27-12-3-4-13-28(27)31(35)36/h1-5,7-8,10-13,15-19,29H,6,9,14,20H2,(H,35,36)/t29-/m0/s1
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM48777
PNG
(2-(2-hydroxy-3,5-dinitro-benzylidene)thiazolo[3,2-...)
Show SMILES Oc1c(\C=c2/sc3nc4ccccc4n3c2=O)cc(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C16H8N4O6S/c21-14-8(5-9(19(23)24)7-12(14)20(25)26)6-13-15(22)18-11-4-2-1-3-10(11)17-16(18)27-13/h1-7,21H/b13-6-
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM46236
PNG
(4-[8-[(3-chloranyl-2-methyl-phenyl)sulfamoyl]-3a,4...)
Show SMILES Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H23ClN2O4S/c1-15-22(27)6-3-7-23(15)29-34(32,33)18-12-13-24-21(14-18)19-4-2-5-20(19)25(28-24)16-8-10-17(11-9-16)26(30)31/h2-4,6-14,19-20,25,28-29H,5H2,1H3,(H,30,31)
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n/an/a 3.16E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM53816
PNG
((6Z)-5-azanylidene-6-[(5-phenylfuran-2-yl)methylid...)
Show SMILES CC(C)S(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3ccc(o3)-c3ccccc3)C(=N)N12
Show InChI InChI=1S/C19H16N4O4S2/c1-11(2)29(25,26)19-22-28-18-21-17(24)14(16(20)23(18)19)10-13-8-9-15(27-13)12-6-4-3-5-7-12/h3-11,20H,1-2H3/b14-10-,20-16?
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n/an/a 3.20E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM50618
PNG
(3-(4-Carboxy-benzyl)-4-(3,5-di-tert-butyl-4-hydrox...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1cs\c(=[NH+]/c2ccccc2)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H34N2O3S/c1-30(2,3)24-16-22(17-25(27(24)34)31(4,5)6)26-19-37-29(32-23-10-8-7-9-11-23)33(26)18-20-12-14-21(15-13-20)28(35)36/h7-17,19,34H,18H2,1-6H3,(H,35,36)/p+1/b32-29-
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Maedi visna virus (strain 1514) (MVV) (Visna lenti...)
BDBM50273852
PNG
(9-Chloro-6,7-dihydro-5-benzocycloheptene-8-carboxa...)
Show SMILES NC(N)=NN=CC1=C(Cl)c2ccccc2CCC1
Show InChI InChI=1S/C13H15ClN4/c14-12-10(8-17-18-13(15)16)6-3-5-9-4-1-2-7-11(9)12/h1-2,4,7-8H,3,5-6H2,(H4,15,16,18)
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 100 nM estradiol-induced tran...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
Envelope glycoprotein gp70


(Mouse mammary tumor virus (strain GR) (MMTV))
BDBM50253469
PNG
(1-Chloro-3,4-dihydronaphthalene-2-carboxaldehyde g...)
Show SMILES NC(N)=NN=CC1=C(Cl)c2ccccc2CC1
Show InChI InChI=1S/C12H13ClN4/c13-11-9(7-16-17-12(14)15)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,14,15,17)
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha (unknown origin) expressed in human HEC1 cells after 24 h...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
Envelope glycoprotein gp70


(Mouse mammary tumor virus (strain GR) (MMTV))
BDBM50273847
PNG
(1-Chloro-7-methoxy-3,4-dihydronaphthalene-2-carbox...)
Show SMILES COc1ccc2CCC(C=NN=C(N)N)=C(Cl)c2c1
Show InChI InChI=1S/C13H15ClN4O/c1-19-10-5-4-8-2-3-9(7-17-18-13(15)16)12(14)11(8)6-10/h4-7H,2-3H2,1H3,(H4,15,16,18)
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha (unknown origin) expressed in human HEC1 cells after 24 h...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
Envelope glycoprotein gp70


(Mouse mammary tumor virus (strain GR) (MMTV))
BDBM50273852
PNG
(9-Chloro-6,7-dihydro-5-benzocycloheptene-8-carboxa...)
Show SMILES NC(N)=NN=CC1=C(Cl)c2ccccc2CCC1
Show InChI InChI=1S/C13H15ClN4/c14-12-10(8-17-18-13(15)16)6-3-5-9-4-1-2-7-11(9)12/h1-2,4,7-8H,3,5-6H2,(H4,15,16,18)
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha (unknown origin) expressed in human HEC1 cells after 24 h...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM70239
PNG
(2-[[3-(4-chloranylphenoxy)phenyl]methyl-[(1S)-1,2,...)
Show SMILES OC(=O)c1ccccc1C(=O)N(Cc1cccc(Oc2ccc(Cl)cc2)c1)[C@H]1CCCc2ccccc12
Show InChI InChI=1S/C31H26ClNO4/c32-23-15-17-24(18-16-23)37-25-10-5-7-21(19-25)20-33(29-14-6-9-22-8-1-2-11-26(22)29)30(34)27-12-3-4-13-28(27)31(35)36/h1-5,7-8,10-13,15-19,29H,6,9,14,20H2,(H,35,36)/t29-/m0/s1
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM70238
PNG
(2-[(5Z)-5-(3-ethoxy-4-hydroxy-5-nitro-benzylidene)...)
Show SMILES CCOc1cc(\C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C20H16FN3O7S/c1-2-31-15-8-11(7-14(18(15)26)24(29)30)9-16-19(27)23(20(28)32-16)10-17(25)22-13-6-4-3-5-12(13)21/h3-9,26H,2,10H2,1H3,(H,22,25)/b16-9-
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n/an/a 4.32E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM61178
PNG
(2-[4-[[6-carbethoxy-5-(4-isopropoxyphenyl)-3-keto-...)
Show SMILES CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(O)=O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
Show InChI InChI=1S/C28H28N2O7S/c1-5-35-27(34)24-17(4)29-28-30(25(24)19-8-12-21(13-9-19)37-16(2)3)26(33)22(38-28)14-18-6-10-20(11-7-18)36-15-23(31)32/h6-14,16,25H,5,15H2,1-4H3,(H,31,32)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM70228
PNG
(3-[5-[(Z)-(5-azanylidene-7-oxidanylidene-3-propan-...)
Show SMILES CC(C)S(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3ccc(o3)-c3cccc(c3)C(O)=O)C(=N)N12
Show InChI InChI=1S/C20H16N4O6S2/c1-10(2)32(28,29)20-23-31-19-22-17(25)14(16(21)24(19)20)9-13-6-7-15(30-13)11-4-3-5-12(8-11)18(26)27/h3-10,21H,1-2H3,(H,26,27)/b14-9-,21-16?
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n/an/a 4.49E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
Envelope glycoprotein gp70


(Mouse mammary tumor virus (strain GR) (MMTV))
BDBM50273882
PNG
(2-[3-chloro-3-phenylprop-2-enylidene]hydrazinecarb...)
Show SMILES NC(N)=NN=CC=C(Cl)c1ccccc1
Show InChI InChI=1S/C10H11ClN4/c11-9(6-7-14-15-10(12)13)8-4-2-1-3-5-8/h1-7H,(H4,12,13,15)
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha (unknown origin) expressed in human HEC1 cells after 24 h...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM50221
PNG
((6Z)-5-azanylidene-6-[[1-(3-chloranyl-4-methyl-phe...)
Show SMILES Cc1ccc(cc1Cl)-n1cccc1\C=C1\C(=N)N2C(SN=C2S(C)(=O)=O)=NC1=O
Show InChI InChI=1S/C18H14ClN5O3S2/c1-10-5-6-12(9-14(10)19)23-7-3-4-11(23)8-13-15(20)24-17(21-16(13)25)28-22-18(24)29(2,26)27/h3-9,20H,1-2H3/b13-8-,20-15?
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n/an/a 4.60E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM54020
PNG
((2E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitr...)
Show SMILES [O-][N+](=O)c1c[c-](\C=C(/C#N)c2[nH+]c3ccccc3s2)ccc1=O
Show InChI InChI=1S/C16H8N3O3S/c17-9-11(16-18-12-3-1-2-4-15(12)23-16)7-10-5-6-14(20)13(8-10)19(21)22/h1-8H/q-1/p+1/b11-7+
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n/an/a 4.65E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM70227
PNG
((6Z)-5-azanylidene-6-[[1-(3,5-dimethylphenyl)pyrro...)
Show SMILES Cc1cc(C)cc(c1)-n1cccc1\C=C1/C(=O)N=C2SN=C(N2C1=N)S(C)(=O)=O
Show InChI InChI=1S/C19H17N5O3S2/c1-11-7-12(2)9-14(8-11)23-6-4-5-13(23)10-15-16(20)24-18(21-17(15)25)28-22-19(24)29(3,26)27/h4-10,20H,1-3H3/b15-10-,20-16?
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n/an/a 4.70E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
Envelope glycoprotein gp70


(Mouse mammary tumor virus (strain GR) (MMTV))
BDBM50273853
PNG
(1-Bromo-3,4-dihydronaphthalene-2-carboxaldehyde gu...)
Show SMILES NC(N)=NN=CC1=C(Br)c2ccccc2CC1
Show InChI InChI=1S/C12H13BrN4/c13-11-9(7-16-17-12(14)15)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,14,15,17)
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha (unknown origin) expressed in human HEC1 cells after 24 h...


Bioorg Med Chem 16: 10075-84 (2008)


Article DOI: 10.1016/j.bmc.2008.10.007
BindingDB Entry DOI: 10.7270/Q28915Q2
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM31712
PNG
(HEXACHLOROPHENE | MLS000028433 | SMR000058356 | ci...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
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n/an/a 4.94E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM70237
PNG
(2-[3-hydroxy-2-keto-4-(5-methyl-2-furoyl)-5-(3-nit...)
Show SMILES CCOC(=O)c1sc(nc1C)N1C(C(C(=O)c2ccc(C)o2)C(=O)C1=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H19N3O8S/c1-4-33-22(30)20-12(3)24-23(35-20)25-17(13-6-5-7-14(10-13)26(31)32)16(19(28)21(25)29)18(27)15-9-8-11(2)34-15/h5-10,16-17H,4H2,1-3H3
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n/an/a 5.10E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM48015
PNG
(2-chloranyl-5-[2-[[3-methoxy-4-(4-methoxyphenyl)ca...)
Show SMILES COc1ccc(cc1)C(=O)Oc1ccc(CN=Nc2ccc(Cl)c(c2)C(O)=O)cc1OC
Show InChI InChI=1S/C23H19ClN2O6/c1-30-17-7-4-15(5-8-17)23(29)32-20-10-3-14(11-21(20)31-2)13-25-26-16-6-9-19(24)18(12-16)22(27)28/h3-12H,13H2,1-2H3,(H,27,28)
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n/an/a 5.16E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM46236
PNG
(4-[8-[(3-chloranyl-2-methyl-phenyl)sulfamoyl]-3a,4...)
Show SMILES Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H23ClN2O4S/c1-15-22(27)6-3-7-23(15)29-34(32,33)18-12-13-24-21(14-18)19-4-2-5-20(19)25(28-24)16-8-10-17(11-9-16)26(30)31/h2-4,6-14,19-20,25,28-29H,5H2,1H3,(H,30,31)
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n/an/a 5.40E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20G3HMV
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM50252
PNG
((6Z)-5-azanylidene-6-[[1-(4-chlorophenyl)pyrrol-2-...)
Show SMILES CS(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3cccn3-c3ccc(Cl)cc3)C(=N)N12
Show InChI InChI=1S/C17H12ClN5O3S2/c1-28(25,26)17-21-27-16-20-15(24)13(14(19)23(16)17)9-12-3-2-8-22(12)11-6-4-10(18)5-7-11/h2-9,19H,1H3/b13-9-,19-14?
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n/an/a 5.70E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM54037
PNG
((4Z)-2-(2,4-dimethylphenyl)-4-[[2-(5-keto-3-thioxo...)
Show SMILES Cc1ccc(c(C)c1)-n1c(O)c(C=Nc2ccccc2-c2n[nH]c(=S)[nH]c2=O)c2ccccc2c1=O
Show InChI InChI=1S/C27H21N5O3S/c1-15-11-12-22(16(2)13-15)32-25(34)18-8-4-3-7-17(18)20(26(32)35)14-28-21-10-6-5-9-19(21)23-24(33)29-27(36)31-30-23/h3-14,35H,1-2H3,(H2,29,31,33,36)
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n/an/a 5.76E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM50221
PNG
((6Z)-5-azanylidene-6-[[1-(3-chloranyl-4-methyl-phe...)
Show SMILES Cc1ccc(cc1Cl)-n1cccc1\C=C1\C(=N)N2C(SN=C2S(C)(=O)=O)=NC1=O
Show InChI InChI=1S/C18H14ClN5O3S2/c1-10-5-6-12(9-14(10)19)23-7-3-4-11(23)8-13-15(20)24-17(21-16(13)25)28-22-18(24)29(2,26)27/h3-9,20H,1-2H3/b13-8-,20-15?
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n/an/a 5.76E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Burnham Center for Chemical Genomics (BCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) Networ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KD1WBN
More data for this
Ligand-Target Pair
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