Found 209 hits Enz. Inhib. hit(s) with Target = 'Envelope glycoprotein gp160' AND taxid = 11691 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM50436321
(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 |r,wU:79.81,58.58,171.178,188.195,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.173,40.206,wD:87.89,69.70,54.54,180.187,35.205,20.20,119.121,104.106,130.133,149.153,44.44,202.209,(94.89,-52.84,;94.89,-54.38,;96.21,-55.15,;93.55,-55.15,;93.55,-56.7,;92.21,-57.47,;90.88,-56.7,;90.88,-55.15,;89.54,-57.47,;88.21,-56.7,;86.86,-57.47,;86.86,-59.01,;85.54,-56.7,;85.54,-55.15,;86.86,-54.38,;86.86,-52.84,;88.21,-55.15,;84.19,-57.47,;82.87,-56.7,;82.87,-55.15,;81.54,-57.47,;81.54,-59.01,;82.87,-59.79,;80.2,-56.7,;78.85,-57.47,;78.85,-59.01,;77.53,-56.7,;77.53,-55.15,;78.85,-54.38,;78.85,-52.84,;80.2,-52.07,;80.2,-50.54,;76.19,-57.47,;74.86,-56.7,;74.86,-55.15,;73.52,-57.47,;73.52,-59.01,;74.86,-59.79,;71.84,-43.5,;73.23,-42.89,;73.41,-41.35,;74.82,-40.74,;76.06,-41.66,;75.89,-43.19,;77.47,-41.04,;77.66,-39.51,;78.72,-41.96,;80.13,-41.35,;80.3,-39.83,;81.36,-42.26,;81.18,-43.8,;79.79,-44.42,;58.82,-59.79,;57.5,-59.01,;57.5,-57.47,;56.16,-56.7,;54.82,-57.47,;54.82,-59.01,;53.49,-56.7,;53.49,-55.15,;54.82,-54.38,;56.17,-55.16,;57.51,-54.38,;57.49,-52.85,;56.14,-52.09,;54.82,-52.87,;52.16,-57.47,;50.82,-56.7,;50.82,-55.15,;49.49,-57.47,;49.49,-59.01,;50.82,-59.79,;52.21,-59.16,;53.25,-60.3,;52.48,-61.64,;50.99,-61.33,;48.15,-56.7,;46.82,-57.47,;46.82,-59.01,;45.48,-56.7,;45.48,-55.15,;46.82,-54.38,;46.82,-52.84,;48.15,-55.15,;44.15,-57.47,;42.81,-56.7,;42.81,-55.15,;41.48,-57.47,;41.48,-59.01,;42.81,-59.79,;44.15,-59.01,;42.81,-61.32,;40.15,-56.7,;40.14,-55.15,;41.47,-54.38,;38.79,-54.38,;38.8,-52.82,;40.14,-52.04,;96.07,-52.26,;96.02,-50.72,;97.33,-49.9,;98.69,-50.62,;98.74,-52.16,;97.43,-52.98,;100.1,-52.88,;101.4,-52.07,;101.36,-50.53,;102.67,-49.72,;102.63,-48.17,;103.93,-47.36,;105.29,-48.09,;103.88,-45.82,;100.15,-54.43,;101.51,-55.16,;102.82,-54.34,;101.57,-56.69,;100.23,-57.47,;98.88,-56.7,;98.88,-55.15,;97.56,-57.47,;97.56,-59.01,;98.88,-59.79,;98.88,-61.32,;100.23,-59.01,;96.21,-56.7,;94.89,-57.47,;94.89,-59.01,;97.28,-48.36,;98.59,-47.55,;95.92,-47.63,;95.87,-46.09,;97.17,-45.28,;94.51,-45.37,;93.2,-46.19,;94.46,-43.83,;95.81,-42.69,;95.14,-41.15,;93.47,-41.33,;93.39,-42.88,;91.98,-43.5,;91.8,-45.01,;90.75,-42.56,;89.32,-43.18,;89.15,-44.73,;90.39,-45.62,;87.74,-45.32,;88.1,-42.26,;88.27,-40.73,;86.67,-42.88,;85.43,-41.96,;85.62,-40.44,;84.38,-39.51,;84.54,-37.98,;83.28,-37.08,;81.89,-37.71,;80.65,-36.82,;79.26,-37.44,;78.03,-36.54,;78.2,-35.02,;76.97,-34.13,;75.58,-34.74,;75.41,-36.26,;76.64,-37.16,;81.72,-39.23,;82.98,-40.13,;84.02,-42.57,;83.85,-44.1,;82.79,-41.65,;58.82,-56.7,;58.82,-55.15,;60.16,-57.47,;61.5,-56.7,;61.5,-55.15,;62.84,-54.38,;62.84,-52.84,;61.5,-52.07,;64.16,-52.07,;62.84,-57.47,;62.84,-59.01,;64.16,-56.7,;65.51,-57.47,;65.51,-59.01,;66.85,-59.79,;66.85,-61.32,;68.19,-59.01,;66.85,-56.7,;66.85,-55.15,;68.19,-57.47,;69.53,-56.7,;69.53,-55.15,;70.85,-54.38,;70.85,-52.84,;72.18,-52.07,;72.18,-50.54,;70.85,-49.77,;73.52,-49.77,;70.85,-57.47,;70.85,-59.01,;72.18,-56.7,;72.17,-40.44,;72.35,-38.91,;70.77,-41.04,;69.54,-40.13,;69.72,-38.59,;68.47,-37.67,;71.12,-37.98,;68.12,-40.73,;66.87,-39.83,;67.94,-42.28,)| 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/a | n/a | 0.260 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,170.176,187.193,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.171,40.204,wD:87.89,69.70,54.54,179.185,35.203,20.20,119.121,104.106,130.133,149.153,44.44,201.207,(62.14,-79.85,;62.14,-81.39,;63.46,-82.15,;60.79,-82.15,;60.79,-83.7,;59.46,-84.47,;58.12,-83.7,;58.12,-82.15,;56.79,-84.47,;55.45,-83.7,;54.11,-84.47,;54.11,-86.01,;52.78,-83.7,;52.78,-82.15,;54.11,-81.39,;54.11,-79.85,;55.45,-82.15,;51.44,-84.47,;50.12,-83.7,;50.12,-82.15,;48.78,-84.47,;48.78,-86.01,;50.12,-86.79,;47.45,-83.7,;46.1,-84.47,;46.1,-86.01,;44.78,-83.7,;44.78,-82.15,;46.1,-81.39,;46.1,-79.85,;47.45,-79.08,;47.45,-77.54,;43.43,-84.47,;42.11,-83.7,;42.11,-82.15,;40.76,-84.47,;40.76,-86.01,;42.11,-86.79,;39.08,-70.5,;40.47,-69.89,;40.66,-68.36,;42.07,-67.75,;43.31,-68.66,;43.14,-70.19,;44.72,-68.04,;44.91,-66.52,;45.96,-68.97,;47.37,-68.36,;47.55,-66.83,;48.61,-69.26,;48.43,-70.81,;47.03,-71.42,;26.06,-86.79,;24.75,-86.01,;24.75,-84.47,;23.4,-83.7,;22.07,-84.47,;22.07,-86.01,;20.74,-83.7,;20.74,-82.15,;22.07,-81.39,;23.41,-82.17,;24.75,-81.39,;24.73,-79.86,;23.39,-79.1,;22.07,-79.88,;19.4,-84.47,;18.07,-83.7,;18.07,-82.15,;16.73,-84.47,;16.73,-86.01,;18.07,-86.79,;19.45,-86.17,;20.5,-87.31,;19.73,-88.64,;18.24,-88.33,;15.4,-83.7,;14.06,-84.47,;14.06,-86.01,;12.73,-83.7,;12.73,-82.15,;14.06,-81.39,;14.06,-79.85,;15.4,-82.15,;11.39,-84.47,;10.06,-83.7,;10.06,-82.15,;8.73,-84.47,;8.73,-86.01,;10.06,-86.79,;11.39,-86.01,;10.06,-88.33,;7.39,-83.7,;7.39,-82.15,;8.72,-81.38,;6.03,-81.39,;6.04,-79.83,;7.39,-79.04,;63.32,-79.27,;63.26,-77.72,;64.58,-76.9,;65.94,-77.63,;65.99,-79.17,;64.67,-79.99,;67.34,-79.89,;68.65,-79.07,;68.61,-77.54,;69.92,-76.72,;69.87,-75.18,;71.18,-74.37,;72.54,-75.09,;71.12,-72.83,;67.4,-81.43,;68.76,-82.16,;70.06,-81.35,;68.81,-83.7,;67.47,-84.47,;66.13,-83.7,;66.13,-82.15,;64.81,-84.47,;64.81,-86.01,;66.13,-86.79,;66.13,-88.33,;67.47,-86.01,;63.46,-83.7,;62.14,-84.47,;62.14,-86.01,;64.53,-75.36,;65.83,-74.55,;63.17,-74.64,;63.11,-73.1,;64.42,-72.29,;61.76,-72.37,;60.44,-73.19,;61.7,-70.83,;63.06,-69.7,;62.38,-68.15,;60.71,-68.33,;60.64,-69.88,;59.23,-70.5,;59.05,-72.02,;57.99,-69.57,;56.57,-70.19,;56.39,-71.73,;57.64,-72.63,;54.98,-72.33,;55.34,-69.27,;55.51,-67.74,;53.92,-69.88,;52.68,-68.97,;52.87,-67.44,;51.62,-66.52,;51.79,-64.98,;50.53,-64.09,;49.13,-64.72,;47.9,-63.82,;46.51,-64.44,;45.28,-63.55,;43.88,-64.17,;42.65,-63.27,;41.26,-63.89,;40.02,-62.99,;48.96,-66.23,;50.22,-67.14,;51.27,-69.58,;51.09,-71.11,;50.04,-68.66,;26.06,-83.7,;26.06,-82.15,;27.41,-84.47,;28.74,-83.7,;28.74,-82.15,;30.09,-81.39,;30.09,-79.85,;28.74,-79.08,;31.41,-79.08,;30.09,-84.47,;30.09,-86.01,;31.41,-83.7,;32.76,-84.47,;32.76,-86.01,;34.09,-86.79,;34.09,-88.33,;35.44,-86.01,;34.09,-83.7,;34.09,-82.15,;35.44,-84.47,;36.77,-83.7,;36.77,-82.15,;38.09,-81.39,;38.09,-79.85,;39.43,-79.08,;39.43,-77.54,;38.09,-76.77,;40.76,-76.77,;38.09,-84.47,;38.09,-86.01,;39.43,-83.7,;39.42,-67.44,;39.59,-65.92,;38.01,-68.04,;36.79,-67.14,;36.96,-65.6,;35.72,-64.68,;38.37,-64.98,;35.37,-67.74,;34.12,-66.83,;35.19,-69.28,)| 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/a | n/a | 0.280 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,170.176,187.193,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.171,40.204,wD:87.89,69.70,54.54,179.185,35.203,20.20,119.121,104.106,130.133,149.153,44.44,201.207,(61.38,-48.03,;61.38,-49.57,;62.7,-50.34,;60.03,-50.34,;60.03,-51.88,;58.7,-52.65,;57.37,-51.88,;57.37,-50.34,;56.03,-52.65,;54.7,-51.88,;53.35,-52.65,;53.35,-54.19,;52.03,-51.88,;52.03,-50.34,;53.35,-49.57,;53.35,-48.03,;54.7,-50.34,;50.68,-52.65,;49.36,-51.88,;49.36,-50.34,;48.02,-52.65,;48.02,-54.19,;49.36,-54.97,;46.69,-51.88,;45.34,-52.65,;45.34,-54.19,;44.02,-51.88,;44.02,-50.34,;45.34,-49.57,;45.34,-48.03,;46.69,-47.26,;46.69,-45.72,;42.67,-52.65,;41.35,-51.88,;41.35,-50.34,;40.01,-52.65,;40.01,-54.19,;41.35,-54.97,;38.33,-38.68,;39.72,-38.07,;39.9,-36.54,;41.31,-35.93,;42.55,-36.84,;42.38,-38.37,;43.96,-36.22,;44.15,-34.7,;45.2,-37.15,;46.62,-36.54,;46.79,-35.01,;47.85,-37.44,;47.67,-38.99,;46.28,-39.6,;25.3,-54.97,;23.99,-54.19,;23.99,-52.65,;22.65,-51.88,;21.31,-52.65,;21.31,-54.19,;19.98,-51.88,;19.98,-50.34,;21.31,-49.57,;22.65,-50.35,;24,-49.57,;23.98,-48.04,;22.63,-47.28,;21.31,-48.06,;18.64,-52.65,;17.31,-51.88,;17.31,-50.34,;15.97,-52.65,;15.97,-54.19,;17.31,-54.97,;18.69,-54.35,;19.74,-55.49,;18.97,-56.82,;17.48,-56.51,;14.64,-51.88,;13.31,-52.65,;13.31,-54.19,;11.97,-51.88,;11.97,-50.34,;13.31,-49.57,;13.31,-48.03,;14.64,-50.34,;10.64,-52.65,;9.3,-51.88,;9.3,-50.34,;7.97,-52.65,;7.97,-54.19,;9.3,-54.97,;10.64,-54.19,;9.3,-56.51,;6.63,-51.88,;6.63,-50.34,;7.96,-49.56,;5.28,-49.57,;5.29,-48.01,;6.63,-47.22,;62.56,-47.45,;62.51,-45.9,;63.82,-45.08,;65.18,-45.81,;65.23,-47.35,;63.92,-48.17,;66.58,-48.07,;67.89,-47.25,;67.85,-45.72,;69.16,-44.9,;69.12,-43.36,;70.42,-42.55,;71.78,-43.27,;70.37,-41.01,;66.64,-49.62,;68,-50.34,;69.31,-49.53,;68.05,-51.88,;66.72,-52.65,;65.37,-51.88,;65.37,-50.34,;64.05,-52.65,;64.05,-54.19,;65.37,-54.97,;65.37,-56.51,;66.72,-54.19,;62.7,-51.88,;61.38,-52.65,;61.38,-54.19,;63.77,-43.55,;65.07,-42.73,;62.41,-42.82,;62.36,-41.28,;63.66,-40.47,;61,-40.55,;59.68,-41.37,;60.95,-39.01,;62.3,-37.88,;61.63,-36.34,;59.96,-36.51,;59.88,-38.06,;58.47,-38.68,;58.29,-40.2,;57.24,-37.75,;55.81,-38.37,;55.64,-39.91,;56.88,-40.81,;54.23,-40.51,;54.58,-37.45,;54.76,-35.92,;53.16,-38.06,;51.92,-37.15,;52.11,-35.62,;50.87,-34.7,;51.03,-33.16,;49.77,-32.27,;48.38,-32.9,;47.14,-32,;45.75,-32.62,;44.52,-31.73,;43.13,-32.35,;41.89,-31.45,;40.5,-32.07,;39.27,-31.17,;48.21,-34.41,;49.46,-35.32,;50.51,-37.76,;50.34,-39.29,;49.28,-36.84,;25.3,-51.88,;25.3,-50.34,;26.65,-52.65,;27.98,-51.88,;27.98,-50.34,;29.33,-49.57,;29.33,-48.03,;27.98,-47.26,;30.65,-47.26,;29.33,-52.65,;29.33,-54.19,;30.65,-51.88,;32,-52.65,;32,-54.19,;33.33,-54.97,;33.33,-56.51,;34.68,-54.19,;33.33,-51.88,;33.33,-50.34,;34.68,-52.65,;36.01,-51.88,;36.01,-50.34,;37.34,-49.57,;37.34,-48.03,;38.67,-47.26,;38.67,-45.72,;37.34,-44.95,;40.01,-44.95,;37.34,-52.65,;37.34,-54.19,;38.67,-51.88,;38.66,-35.62,;38.83,-34.1,;37.26,-36.23,;36.03,-35.32,;36.21,-33.78,;34.96,-32.86,;37.61,-33.16,;34.61,-35.92,;33.36,-35.01,;34.43,-37.46,)| 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/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,172.179,189.196,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.174,40.207,wD:87.89,69.70,54.54,181.188,35.206,20.20,119.121,104.106,130.133,149.153,44.44,203.210,(60.09,-21.23,;60.09,-22.77,;61.41,-23.54,;58.74,-23.54,;58.74,-25.09,;57.4,-25.86,;56.07,-25.09,;56.07,-23.54,;54.74,-25.86,;53.4,-25.09,;52.06,-25.86,;52.06,-27.4,;50.73,-25.09,;50.73,-23.54,;52.06,-22.77,;52.06,-21.23,;53.4,-23.54,;49.39,-25.86,;48.06,-25.09,;48.06,-23.54,;46.73,-25.86,;46.73,-27.4,;48.06,-28.18,;45.4,-25.09,;44.05,-25.86,;44.05,-27.4,;42.73,-25.09,;42.73,-23.54,;44.05,-22.77,;44.05,-21.23,;45.4,-20.47,;45.4,-18.93,;41.38,-25.86,;40.06,-25.09,;40.06,-23.54,;38.71,-25.86,;38.71,-27.4,;40.06,-28.18,;37.03,-11.89,;38.42,-11.28,;38.61,-9.75,;40.02,-9.14,;41.26,-10.05,;41.08,-11.58,;42.67,-9.43,;42.86,-7.91,;43.91,-10.36,;45.32,-9.74,;45.5,-8.22,;46.56,-10.65,;46.38,-12.19,;44.98,-12.81,;24.01,-28.18,;22.7,-27.4,;22.7,-25.86,;21.36,-25.09,;20.02,-25.86,;20.02,-27.4,;18.69,-25.09,;18.69,-23.54,;20.02,-22.77,;21.36,-23.55,;22.7,-22.77,;22.69,-21.24,;21.34,-20.48,;20.02,-21.26,;17.35,-25.86,;16.02,-25.09,;16.02,-23.54,;14.68,-25.86,;14.68,-27.4,;16.02,-28.18,;17.4,-27.55,;18.45,-28.69,;17.68,-30.03,;16.19,-29.72,;13.35,-25.09,;12.02,-25.86,;12.02,-27.4,;10.68,-25.09,;10.68,-23.54,;12.02,-22.77,;12.02,-21.23,;13.35,-23.54,;9.35,-25.86,;8.01,-25.09,;8.01,-23.54,;6.68,-25.86,;6.68,-27.4,;8.01,-28.18,;9.35,-27.4,;8.01,-29.71,;5.34,-25.09,;5.34,-23.54,;6.67,-22.77,;3.99,-22.77,;4,-21.21,;5.34,-20.43,;61.27,-20.66,;61.21,-19.11,;62.53,-18.29,;63.88,-19.02,;63.94,-20.55,;62.62,-21.37,;65.29,-21.27,;66.59,-20.46,;66.56,-18.92,;67.86,-18.11,;67.82,-16.56,;69.12,-15.75,;70.48,-16.48,;69.07,-14.21,;65.35,-22.82,;66.71,-23.55,;68.01,-22.73,;66.76,-25.09,;65.42,-25.86,;64.08,-25.09,;64.08,-23.54,;62.75,-25.86,;62.75,-27.4,;64.08,-28.18,;64.08,-29.71,;65.42,-27.4,;61.41,-25.09,;60.09,-25.86,;60.09,-27.4,;62.47,-16.75,;63.78,-15.94,;61.12,-16.02,;61.06,-14.49,;62.37,-13.67,;59.7,-13.76,;58.39,-14.58,;59.65,-12.22,;61.01,-11.08,;60.33,-9.54,;58.66,-9.72,;58.58,-11.27,;57.18,-11.89,;57,-13.41,;55.94,-10.96,;54.52,-11.57,;54.34,-13.12,;55.58,-14.02,;52.93,-13.71,;53.29,-10.65,;53.46,-9.13,;51.87,-11.27,;50.63,-10.35,;50.82,-8.83,;49.57,-7.9,;49.74,-6.37,;48.48,-5.47,;47.08,-6.1,;45.85,-5.21,;44.46,-5.83,;43.22,-4.93,;43.38,-3.42,;44.78,-2.8,;44.94,-1.29,;43.71,-.39,;42.31,-1.02,;42.16,-2.53,;46.91,-7.62,;48.17,-8.53,;49.21,-10.96,;49.04,-12.49,;47.99,-10.04,;24.01,-25.09,;24.01,-23.54,;25.36,-25.86,;26.69,-25.09,;26.69,-23.54,;28.04,-22.77,;28.04,-21.23,;26.69,-20.47,;29.36,-20.47,;28.04,-25.86,;28.04,-27.4,;29.36,-25.09,;30.71,-25.86,;30.71,-27.4,;32.04,-28.18,;32.04,-29.71,;33.39,-27.4,;32.04,-25.09,;32.04,-23.54,;33.39,-25.86,;34.72,-25.09,;34.72,-23.54,;36.04,-22.77,;36.04,-21.23,;37.38,-20.47,;37.38,-18.93,;36.04,-18.16,;38.71,-18.16,;36.04,-25.86,;36.04,-27.4,;37.38,-25.09,;37.37,-8.83,;37.54,-7.3,;35.96,-9.43,;34.74,-8.53,;34.91,-6.98,;33.67,-6.07,;36.32,-6.37,;33.32,-9.13,;32.07,-8.22,;33.14,-10.67,)| 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/a | n/a | 0.320 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,171.178,188.195,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.173,40.206,wD:87.89,69.70,54.54,180.187,35.205,20.20,119.121,104.106,130.133,149.153,44.44,202.209,(61.22,-50.95,;61.22,-52.49,;62.54,-53.26,;59.87,-53.26,;59.87,-54.81,;58.53,-55.58,;57.2,-54.81,;57.2,-53.26,;55.87,-55.58,;54.53,-54.81,;53.18,-55.58,;53.18,-57.11,;51.86,-54.81,;51.86,-53.26,;53.18,-52.49,;53.18,-50.95,;54.53,-53.26,;50.52,-55.58,;49.19,-54.81,;49.19,-53.26,;47.86,-55.58,;47.86,-57.11,;49.19,-57.89,;46.52,-54.81,;45.18,-55.58,;45.18,-57.11,;43.86,-54.81,;43.86,-53.26,;45.18,-52.49,;45.18,-50.95,;46.52,-50.18,;46.52,-48.64,;42.51,-55.58,;41.19,-54.81,;41.19,-53.26,;39.84,-55.58,;39.84,-57.11,;41.19,-57.89,;38.16,-41.61,;39.55,-41,;39.73,-39.46,;41.15,-38.85,;42.39,-39.77,;42.21,-41.29,;43.79,-39.15,;43.98,-37.62,;45.04,-40.07,;46.45,-39.46,;46.63,-37.93,;47.69,-40.37,;47.51,-41.91,;46.11,-42.52,;25.14,-57.89,;23.83,-57.11,;23.83,-55.58,;22.48,-54.81,;21.15,-55.58,;21.15,-57.11,;19.81,-54.81,;19.81,-53.26,;21.15,-52.49,;22.49,-53.27,;23.83,-52.49,;23.81,-50.96,;22.47,-50.2,;21.15,-50.98,;18.48,-55.58,;17.14,-54.81,;17.14,-53.26,;15.81,-55.58,;15.81,-57.11,;17.14,-57.89,;18.53,-57.27,;19.58,-58.41,;18.81,-59.75,;17.32,-59.43,;14.48,-54.81,;13.14,-55.58,;13.14,-57.11,;11.81,-54.81,;11.81,-53.26,;13.14,-52.49,;13.14,-50.95,;14.48,-53.26,;10.47,-55.58,;9.14,-54.81,;9.14,-53.26,;7.8,-55.58,;7.8,-57.11,;9.14,-57.89,;10.47,-57.11,;9.14,-59.43,;6.47,-54.81,;6.47,-53.26,;7.8,-52.49,;5.11,-52.49,;5.12,-50.93,;6.46,-50.15,;62.4,-50.37,;62.34,-48.83,;63.66,-48.01,;65.01,-48.73,;65.07,-50.27,;63.75,-51.09,;66.42,-50.99,;67.72,-50.17,;67.69,-48.64,;68.99,-47.83,;68.95,-46.28,;70.26,-45.47,;71.61,-46.19,;70.2,-43.93,;66.48,-52.54,;67.84,-53.26,;69.14,-52.45,;67.89,-54.8,;66.55,-55.58,;65.21,-54.81,;65.21,-53.26,;63.88,-55.58,;63.88,-57.11,;65.21,-57.89,;65.21,-59.43,;66.55,-57.11,;62.54,-54.81,;61.22,-55.58,;61.22,-57.11,;63.6,-46.47,;64.91,-45.65,;62.25,-45.74,;62.19,-44.2,;63.5,-43.39,;60.83,-43.48,;59.52,-44.3,;60.78,-41.94,;62.14,-40.8,;61.46,-39.26,;59.79,-39.43,;59.71,-40.98,;58.31,-41.6,;58.13,-43.12,;57.07,-40.67,;55.65,-41.29,;55.47,-42.83,;56.71,-43.73,;54.06,-43.43,;54.42,-40.37,;54.59,-38.84,;53,-40.99,;51.76,-40.07,;51.95,-38.55,;50.7,-37.62,;50.87,-36.08,;49.61,-35.19,;48.21,-35.82,;46.98,-34.92,;45.59,-35.54,;44.35,-34.65,;44.52,-33.13,;43.3,-32.24,;41.9,-32.85,;41.74,-34.37,;42.97,-35.27,;48.04,-37.33,;49.3,-38.24,;50.34,-40.68,;50.17,-42.21,;49.11,-39.76,;25.14,-54.81,;25.14,-53.26,;26.48,-55.58,;27.82,-54.81,;27.82,-53.26,;29.17,-52.49,;29.17,-50.95,;27.82,-50.18,;30.49,-50.18,;29.17,-55.58,;29.17,-57.11,;30.49,-54.81,;31.83,-55.58,;31.83,-57.11,;33.17,-57.89,;33.17,-59.43,;34.52,-57.11,;33.17,-54.81,;33.17,-53.26,;34.52,-55.58,;35.85,-54.81,;35.85,-53.26,;37.17,-52.49,;37.17,-50.95,;38.51,-50.18,;38.51,-48.64,;37.17,-47.88,;39.84,-47.88,;37.17,-55.58,;37.17,-57.11,;38.51,-54.81,;38.49,-38.55,;38.67,-37.02,;37.09,-39.15,;35.87,-38.24,;36.04,-36.7,;34.8,-35.78,;37.44,-36.09,;34.45,-38.84,;33.19,-37.94,;34.27,-40.39,)| 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/a | n/a | 0.350 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,171.178,188.195,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.173,40.206,wD:87.89,69.70,54.54,180.187,35.205,20.20,119.121,104.106,130.133,149.153,44.44,202.209,(63.01,-80.03,;63.01,-81.56,;64.34,-82.33,;61.67,-82.33,;61.67,-83.88,;60.33,-84.65,;59,-83.88,;59,-82.33,;57.66,-84.65,;56.33,-83.88,;54.98,-84.65,;54.98,-86.19,;53.66,-83.88,;53.66,-82.33,;54.98,-81.56,;54.98,-80.03,;56.33,-82.33,;52.31,-84.65,;50.99,-83.88,;50.99,-82.33,;49.66,-84.65,;49.66,-86.19,;50.99,-86.97,;48.32,-83.88,;46.98,-84.65,;46.98,-86.19,;45.65,-83.88,;45.65,-82.33,;46.98,-81.56,;46.98,-80.03,;48.32,-79.26,;48.32,-77.72,;44.31,-84.65,;42.98,-83.88,;42.98,-82.33,;41.64,-84.65,;41.64,-86.19,;42.98,-86.97,;39.96,-70.68,;41.35,-70.07,;41.53,-68.54,;42.95,-67.93,;44.18,-68.84,;44.01,-70.37,;45.59,-68.22,;45.78,-66.7,;46.84,-69.15,;48.25,-68.54,;48.42,-67.01,;49.48,-69.44,;49.31,-70.98,;47.91,-71.6,;26.94,-86.97,;25.63,-86.19,;25.63,-84.65,;24.28,-83.88,;22.95,-84.65,;22.95,-86.19,;21.61,-83.88,;21.61,-82.33,;22.95,-81.56,;24.29,-82.34,;25.63,-81.56,;25.61,-80.04,;24.26,-79.27,;22.95,-80.05,;20.28,-84.65,;18.94,-83.88,;18.94,-82.33,;17.61,-84.65,;17.61,-86.19,;18.94,-86.97,;20.33,-86.35,;21.38,-87.48,;20.61,-88.82,;19.11,-88.51,;16.27,-83.88,;14.94,-84.65,;14.94,-86.19,;13.6,-83.88,;13.6,-82.33,;14.94,-81.56,;14.94,-80.03,;16.27,-82.33,;12.27,-84.65,;10.94,-83.88,;10.94,-82.33,;9.6,-84.65,;9.6,-86.19,;10.94,-86.97,;12.27,-86.19,;10.94,-88.51,;8.27,-83.88,;8.26,-82.33,;9.59,-81.56,;6.91,-81.57,;6.92,-80,;8.26,-79.22,;64.2,-79.45,;64.14,-77.9,;65.45,-77.08,;66.81,-77.81,;66.87,-79.35,;65.55,-80.17,;68.22,-80.06,;69.52,-79.25,;69.49,-77.71,;70.79,-76.9,;70.75,-75.36,;72.05,-74.54,;73.41,-75.27,;72,-73,;68.28,-81.61,;69.63,-82.34,;70.94,-81.53,;69.69,-83.88,;68.35,-84.65,;67,-83.88,;67,-82.33,;65.68,-84.65,;65.68,-86.19,;67,-86.97,;67,-88.51,;68.35,-86.19,;64.34,-83.88,;63.01,-84.65,;63.01,-86.19,;65.4,-75.54,;66.71,-74.73,;64.04,-74.82,;63.99,-73.28,;65.3,-72.46,;62.63,-72.55,;61.32,-73.37,;62.58,-71.01,;63.94,-69.88,;63.26,-68.33,;61.59,-68.51,;61.51,-70.06,;60.1,-70.68,;59.92,-72.2,;58.87,-69.75,;57.45,-70.37,;57.27,-71.91,;58.51,-72.81,;55.86,-72.5,;56.22,-69.44,;56.39,-67.92,;54.79,-70.06,;53.55,-69.14,;53.74,-67.62,;52.5,-66.7,;52.67,-65.16,;51.4,-64.26,;50.01,-64.9,;48.78,-64,;47.38,-64.62,;46.15,-63.72,;44.76,-64.34,;43.44,-63.59,;42.31,-64.61,;42.93,-66,;44.45,-65.84,;49.84,-66.41,;51.1,-67.32,;52.14,-69.76,;51.97,-71.28,;50.91,-68.83,;26.94,-83.88,;26.94,-82.33,;28.28,-84.65,;29.62,-83.88,;29.62,-82.33,;30.96,-81.56,;30.96,-80.03,;29.62,-79.26,;32.29,-79.26,;30.96,-84.65,;30.96,-86.19,;32.29,-83.88,;33.63,-84.65,;33.63,-86.19,;34.97,-86.97,;34.97,-88.51,;36.31,-86.19,;34.97,-83.88,;34.97,-82.33,;36.31,-84.65,;37.65,-83.88,;37.65,-82.33,;38.97,-81.56,;38.97,-80.03,;40.3,-79.26,;40.3,-77.72,;38.97,-76.95,;41.64,-76.95,;38.97,-84.65,;38.97,-86.19,;40.3,-83.88,;40.29,-67.62,;40.47,-66.09,;38.89,-68.22,;37.66,-67.32,;37.84,-65.77,;36.6,-64.86,;39.24,-65.16,;36.24,-67.92,;34.99,-67.01,;36.07,-69.46,)| 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
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:67.69,46.46,163.169,180.186,14.14,4.3,115.117,88.90,138.141,142.146,143.148,37.164,28.197,wD:75.77,57.58,42.42,172.178,23.196,8.8,107.109,92.94,130.133,149.153,32.32,194.200,(51.8,-17.51,;51.8,-19.05,;53.15,-19.82,;50.48,-19.82,;50.48,-21.37,;49.13,-22.13,;47.81,-21.37,;47.81,-19.82,;46.47,-22.13,;46.47,-23.67,;47.81,-24.45,;45.14,-21.37,;43.79,-22.13,;43.79,-23.67,;42.47,-21.37,;42.47,-19.82,;43.79,-19.05,;43.79,-17.51,;45.14,-16.74,;45.14,-15.2,;41.13,-22.13,;39.8,-21.37,;39.8,-19.82,;38.46,-22.13,;38.46,-23.67,;39.8,-24.45,;36.78,-8.17,;38.17,-7.55,;38.35,-6.02,;39.76,-5.41,;41,-6.33,;40.83,-7.85,;42.41,-5.7,;42.6,-4.18,;43.65,-6.63,;45.07,-6.02,;45.24,-4.49,;46.3,-6.92,;46.12,-8.47,;44.73,-9.08,;23.75,-24.45,;22.44,-23.67,;22.44,-22.13,;21.1,-21.37,;19.76,-22.13,;19.76,-23.67,;18.43,-21.37,;18.43,-19.82,;19.76,-19.05,;21.1,-19.83,;22.45,-19.05,;22.43,-17.52,;21.08,-16.76,;19.76,-17.54,;17.09,-22.13,;15.76,-21.37,;15.76,-19.82,;14.43,-22.13,;14.43,-23.67,;15.76,-24.45,;17.15,-23.83,;18.19,-24.97,;17.42,-26.31,;15.93,-25.99,;13.09,-21.37,;11.76,-22.13,;11.76,-23.67,;10.42,-21.37,;10.42,-19.82,;11.76,-19.05,;11.76,-17.51,;13.09,-19.82,;9.09,-22.13,;7.75,-21.37,;7.75,-19.82,;6.42,-22.13,;6.42,-23.67,;7.75,-24.45,;9.09,-23.67,;7.75,-25.99,;5.08,-21.37,;5.08,-19.82,;6.41,-19.05,;3.73,-19.05,;3.74,-17.49,;5.08,-16.71,;61.01,-16.93,;60.96,-15.38,;62.27,-14.57,;63.63,-15.29,;63.68,-16.83,;62.37,-17.65,;65.03,-17.55,;66.34,-16.73,;66.3,-15.2,;67.61,-14.39,;67.57,-12.84,;68.87,-12.03,;70.23,-12.75,;68.82,-10.49,;65.09,-19.1,;66.45,-19.82,;67.76,-19.01,;66.5,-21.36,;65.17,-22.13,;63.82,-21.37,;63.82,-19.82,;62.5,-22.13,;62.5,-23.67,;63.82,-24.45,;63.82,-25.99,;65.17,-23.67,;61.15,-21.37,;59.83,-22.13,;59.83,-23.67,;58.48,-21.37,;58.48,-19.82,;59.83,-19.05,;59.83,-17.51,;61.15,-19.82,;57.15,-22.13,;55.82,-21.37,;55.82,-19.82,;54.48,-22.13,;53.15,-21.37,;51.8,-22.13,;51.8,-23.67,;62.22,-13.03,;63.52,-12.21,;60.86,-12.3,;60.81,-10.76,;62.11,-9.95,;59.45,-10.04,;58.13,-10.85,;59.4,-8.5,;60.75,-7.36,;60.08,-5.82,;58.41,-5.99,;58.33,-7.54,;56.92,-8.16,;56.74,-9.68,;55.69,-7.23,;54.26,-7.85,;54.09,-9.39,;55.33,-10.29,;52.68,-9.99,;53.03,-6.93,;53.21,-5.4,;51.61,-7.54,;50.37,-6.63,;50.56,-5.11,;49.32,-4.18,;47.91,-4.8,;46.66,-3.89,;46.83,-2.38,;48.22,-1.75,;49.48,-2.64,;48.96,-7.24,;48.79,-8.77,;47.73,-6.32,;23.75,-21.37,;23.75,-19.82,;25.1,-22.13,;26.43,-21.37,;26.43,-19.82,;27.78,-19.05,;27.78,-17.51,;26.43,-16.74,;29.1,-16.74,;27.78,-22.13,;27.78,-23.67,;29.1,-21.37,;30.45,-22.13,;30.45,-23.67,;31.78,-24.45,;31.78,-25.99,;33.13,-23.67,;31.78,-21.37,;31.78,-19.82,;33.13,-22.13,;34.47,-21.37,;34.47,-19.82,;35.79,-19.05,;35.79,-17.51,;37.12,-16.74,;37.12,-15.2,;35.79,-14.43,;38.46,-14.43,;35.79,-22.13,;35.79,-23.67,;37.12,-21.37,;37.11,-5.11,;37.28,-3.58,;35.71,-5.71,;34.48,-4.8,;34.66,-3.26,;33.41,-2.34,;36.06,-2.65,;33.06,-5.4,;31.81,-4.5,;32.88,-6.95,)| 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
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.520 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,169.175,186.192,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.170,40.203,wD:87.89,69.70,54.54,178.184,35.202,20.20,119.121,104.106,130.133,149.153,44.44,200.206,(57.53,-18.58,;57.53,-20.12,;58.85,-20.89,;56.18,-20.89,;56.18,-22.44,;54.85,-23.21,;53.52,-22.44,;53.52,-20.89,;52.18,-23.21,;50.85,-22.44,;49.5,-23.21,;49.5,-24.75,;48.18,-22.44,;48.18,-20.89,;49.5,-20.12,;49.5,-18.58,;50.85,-20.89,;46.83,-23.21,;45.51,-22.44,;45.51,-20.89,;44.18,-23.21,;44.18,-24.75,;45.51,-25.53,;42.84,-22.44,;41.5,-23.21,;41.5,-24.75,;40.17,-22.44,;40.17,-20.89,;41.5,-20.12,;41.5,-18.58,;42.84,-17.82,;42.84,-16.28,;38.83,-23.21,;37.5,-22.44,;37.5,-20.89,;36.16,-23.21,;36.16,-24.75,;37.5,-25.53,;34.48,-9.24,;35.87,-8.63,;36.05,-7.1,;37.46,-6.49,;38.7,-7.4,;38.53,-8.93,;40.11,-6.78,;40.3,-5.26,;41.36,-7.71,;42.77,-7.1,;42.94,-5.57,;44,-8,;43.82,-9.54,;42.43,-10.16,;21.46,-25.53,;20.15,-24.75,;20.15,-23.21,;18.8,-22.44,;17.47,-23.21,;17.47,-24.75,;16.13,-22.44,;16.13,-20.89,;17.47,-20.12,;18.81,-20.9,;20.15,-20.12,;20.13,-18.59,;18.78,-17.83,;17.47,-18.61,;14.8,-23.21,;13.46,-22.44,;13.46,-20.89,;12.13,-23.21,;12.13,-24.75,;13.46,-25.53,;14.85,-24.9,;15.9,-26.04,;15.13,-27.38,;13.64,-27.07,;10.8,-22.44,;9.46,-23.21,;9.46,-24.75,;8.13,-22.44,;8.13,-20.89,;9.46,-20.12,;9.46,-18.58,;10.8,-20.89,;6.79,-23.21,;5.46,-22.44,;5.46,-20.89,;4.12,-23.21,;4.12,-24.75,;5.46,-25.53,;6.79,-24.75,;5.46,-27.07,;2.79,-22.44,;2.79,-20.89,;4.12,-20.12,;1.43,-20.12,;1.44,-18.56,;2.78,-17.78,;58.71,-18.01,;58.66,-16.46,;59.97,-15.64,;61.33,-16.37,;61.38,-17.91,;60.07,-18.72,;62.73,-18.62,;64.04,-17.81,;64,-16.27,;65.31,-15.46,;65.26,-13.92,;66.57,-13.1,;67.93,-13.83,;66.52,-11.56,;62.79,-20.17,;64.15,-20.9,;65.46,-20.08,;64.2,-22.44,;62.87,-23.21,;61.52,-22.44,;61.52,-20.89,;60.2,-23.21,;60.2,-24.75,;61.52,-25.53,;61.52,-27.07,;62.87,-24.75,;58.85,-22.44,;57.53,-23.21,;57.53,-24.75,;59.92,-14.1,;61.22,-13.29,;58.56,-13.38,;58.51,-11.84,;59.81,-11.02,;57.15,-11.11,;55.83,-11.93,;57.1,-9.57,;58.45,-8.44,;57.78,-6.89,;56.11,-7.07,;56.03,-8.62,;54.62,-9.24,;54.44,-10.76,;53.39,-8.31,;51.96,-8.92,;51.79,-10.47,;53.03,-11.37,;50.38,-11.06,;50.73,-8,;50.91,-6.48,;49.31,-8.62,;48.07,-7.7,;48.26,-6.18,;47.02,-5.26,;47.18,-3.72,;45.92,-2.82,;44.53,-3.46,;43.29,-2.56,;41.9,-3.18,;40.67,-2.28,;39.28,-2.9,;38.04,-2.01,;36.65,-2.63,;44.36,-4.97,;45.61,-5.88,;46.66,-8.32,;46.49,-9.84,;45.43,-7.39,;21.46,-22.44,;21.46,-20.89,;22.8,-23.21,;24.14,-22.44,;24.14,-20.89,;25.48,-20.12,;25.48,-18.58,;24.14,-17.82,;26.81,-17.82,;25.48,-23.21,;25.48,-24.75,;26.81,-22.44,;28.15,-23.21,;28.15,-24.75,;29.49,-25.53,;29.49,-27.07,;30.83,-24.75,;29.49,-22.44,;29.49,-20.89,;30.83,-23.21,;32.17,-22.44,;32.17,-20.89,;33.49,-20.12,;33.49,-18.58,;34.82,-17.82,;34.82,-16.28,;33.49,-15.51,;36.16,-15.51,;33.49,-23.21,;33.49,-24.75,;34.82,-22.44,;34.81,-6.18,;34.99,-4.65,;33.41,-6.78,;32.18,-5.88,;32.36,-4.33,;31.12,-3.42,;33.76,-3.72,;30.76,-6.48,;29.51,-5.57,;30.59,-8.02,)| 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 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.860 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,172.179,189.196,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.174,40.207,wD:87.89,69.70,54.54,181.188,35.206,20.20,119.121,104.106,130.133,149.153,44.44,203.210,(63.68,-54.04,;63.68,-55.58,;65,-56.35,;62.33,-56.35,;62.33,-57.9,;61,-58.67,;59.66,-57.9,;59.66,-56.35,;58.33,-58.67,;56.99,-57.9,;55.65,-58.67,;55.65,-60.2,;54.33,-57.9,;54.33,-56.35,;55.65,-55.58,;55.65,-54.04,;56.99,-56.35,;52.98,-58.67,;51.66,-57.9,;51.66,-56.35,;50.32,-58.67,;50.32,-60.2,;51.66,-60.99,;48.99,-57.9,;47.64,-58.67,;47.64,-60.2,;46.32,-57.9,;46.32,-56.35,;47.64,-55.58,;47.64,-54.04,;48.99,-53.27,;48.99,-51.73,;44.97,-58.67,;43.65,-57.9,;43.65,-56.35,;42.3,-58.67,;42.3,-60.2,;43.65,-60.99,;40.62,-44.7,;42.01,-44.09,;42.2,-42.55,;43.61,-41.94,;44.85,-42.86,;44.68,-44.38,;46.26,-42.24,;46.45,-40.71,;47.5,-43.16,;48.92,-42.55,;49.09,-41.02,;50.15,-43.46,;49.97,-45,;48.57,-45.61,;27.6,-60.99,;26.29,-60.2,;26.29,-58.67,;24.94,-57.9,;23.61,-58.67,;23.61,-60.2,;22.27,-57.9,;22.27,-56.35,;23.61,-55.58,;24.95,-56.36,;26.29,-55.58,;26.27,-54.05,;24.93,-53.29,;23.61,-54.07,;20.94,-58.67,;19.61,-57.9,;19.61,-56.35,;18.27,-58.67,;18.27,-60.2,;19.61,-60.99,;20.99,-60.36,;22.04,-61.5,;21.27,-62.84,;19.78,-62.52,;16.94,-57.9,;15.6,-58.67,;15.6,-60.2,;14.27,-57.9,;14.27,-56.35,;15.6,-55.58,;15.6,-54.04,;16.94,-56.35,;12.93,-58.67,;11.6,-57.9,;11.6,-56.35,;10.26,-58.67,;10.26,-60.2,;11.6,-60.99,;12.93,-60.2,;11.6,-62.52,;8.93,-57.9,;8.93,-56.35,;10.26,-55.58,;7.57,-55.58,;7.58,-54.02,;8.92,-53.24,;64.86,-53.46,;64.81,-51.92,;66.12,-51.1,;67.48,-51.82,;67.53,-53.36,;66.22,-54.18,;68.88,-54.08,;70.19,-53.27,;70.15,-51.73,;71.46,-50.92,;71.41,-49.37,;72.72,-48.56,;74.08,-49.28,;72.67,-47.02,;68.94,-55.63,;70.3,-56.35,;71.61,-55.54,;70.35,-57.89,;69.02,-58.67,;67.67,-57.9,;67.67,-56.35,;66.35,-58.67,;66.35,-60.2,;67.67,-60.99,;67.67,-62.52,;69.02,-60.2,;65,-57.9,;63.68,-58.67,;63.68,-60.2,;66.07,-49.56,;67.37,-48.74,;64.71,-48.83,;64.66,-47.29,;65.96,-46.48,;63.3,-46.57,;61.98,-47.39,;63.25,-45.03,;64.6,-43.89,;63.93,-42.35,;62.26,-42.52,;62.18,-44.07,;60.77,-44.69,;60.59,-46.21,;59.54,-43.76,;58.11,-44.38,;57.93,-45.92,;59.18,-46.82,;56.52,-46.52,;56.88,-43.46,;57.06,-41.93,;55.46,-44.08,;54.22,-43.16,;54.41,-41.64,;53.16,-40.71,;53.33,-39.17,;52.07,-38.28,;50.67,-38.91,;49.44,-38.01,;48.05,-38.63,;46.82,-37.74,;46.98,-36.22,;48.36,-35.61,;48.53,-34.1,;47.3,-33.2,;45.9,-33.81,;45.74,-35.33,;50.51,-40.42,;51.76,-41.33,;52.81,-43.77,;52.63,-45.3,;51.58,-42.85,;27.6,-57.9,;27.6,-56.35,;28.95,-58.67,;30.28,-57.9,;30.28,-56.35,;31.63,-55.58,;31.63,-54.04,;30.28,-53.27,;32.95,-53.27,;31.63,-58.67,;31.63,-60.2,;32.95,-57.9,;34.3,-58.67,;34.3,-60.2,;35.63,-60.99,;35.63,-62.52,;36.98,-60.2,;35.63,-57.9,;35.63,-56.35,;36.98,-58.67,;38.31,-57.9,;38.31,-56.35,;39.63,-55.58,;39.63,-54.04,;40.97,-53.27,;40.97,-51.73,;39.63,-50.97,;42.3,-50.97,;39.63,-58.67,;39.63,-60.2,;40.97,-57.9,;40.96,-41.64,;41.13,-40.11,;39.56,-42.24,;38.33,-41.33,;38.51,-39.79,;37.26,-38.87,;39.91,-39.18,;36.91,-41.93,;35.66,-41.03,;36.73,-43.48,)| 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
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,169.176,186.193,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.171,40.204,wD:87.89,69.70,54.54,178.185,35.203,20.20,119.121,104.106,130.133,149.153,44.44,200.207,(18.39,-90.41,;18.39,-91.95,;19.72,-92.72,;17.05,-92.72,;17.05,-94.27,;15.71,-95.04,;14.38,-94.27,;14.38,-92.72,;13.04,-95.04,;11.71,-94.27,;10.36,-95.04,;10.36,-96.58,;9.04,-94.27,;9.04,-92.72,;10.36,-91.95,;10.36,-90.41,;11.71,-92.72,;7.69,-95.04,;6.37,-94.27,;6.37,-92.72,;5.04,-95.04,;5.04,-96.58,;6.37,-97.36,;3.7,-94.27,;2.36,-95.04,;2.36,-96.58,;1.03,-94.27,;1.03,-92.72,;2.36,-91.95,;2.36,-90.41,;3.7,-89.64,;3.7,-88.11,;-.33,-95.04,;-1.65,-94.27,;-1.65,-92.72,;-2.98,-95.04,;-2.98,-96.58,;-1.65,-97.36,;-4.68,-81.07,;-3.28,-80.46,;-3.09,-78.92,;-1.69,-78.31,;-.44,-79.23,;-.62,-80.76,;.97,-78.61,;1.16,-77.08,;2.22,-79.53,;3.63,-78.92,;3.8,-77.39,;4.86,-79.83,;4.69,-81.37,;3.29,-81.99,;-17.69,-97.36,;-19,-96.58,;-19,-95.04,;-20.35,-94.27,;-21.69,-95.04,;-21.69,-96.58,;-23.03,-94.27,;-23.03,-92.72,;-21.69,-91.95,;-20.34,-92.73,;-19,-91.95,;-19.01,-90.42,;-20.36,-89.66,;-21.69,-90.44,;-24.35,-95.04,;-25.68,-94.27,;-25.68,-92.72,;-27.02,-95.04,;-27.02,-96.58,;-25.68,-97.36,;-24.3,-96.73,;-23.27,-97.87,;-24.04,-99.21,;-25.53,-98.89,;-28.36,-94.27,;-29.7,-95.04,;-29.7,-96.58,;-31.02,-94.27,;-31.02,-92.72,;-29.7,-91.95,;-29.7,-90.41,;-28.36,-92.72,;-32.36,-95.04,;-33.69,-94.27,;-33.69,-92.72,;-35.03,-95.04,;-35.03,-96.58,;-33.69,-97.36,;-32.36,-96.58,;-33.69,-98.89,;-36.37,-94.27,;-36.37,-92.72,;-35.03,-91.95,;-37.71,-91.95,;-37.72,-90.39,;-36.37,-89.61,;19.58,-89.83,;19.52,-88.29,;20.84,-87.47,;22.19,-88.19,;22.25,-89.73,;20.93,-90.55,;23.6,-90.45,;24.9,-89.64,;24.87,-88.1,;26.17,-87.29,;26.13,-85.74,;27.43,-84.93,;28.79,-85.66,;27.38,-83.39,;23.66,-92,;25.02,-92.72,;26.32,-91.91,;25.07,-94.26,;23.73,-95.04,;22.39,-94.27,;22.39,-92.72,;21.06,-95.04,;21.06,-96.58,;22.39,-97.36,;22.39,-98.89,;23.73,-96.58,;19.72,-94.27,;18.39,-95.04,;18.39,-96.58,;20.78,-85.93,;22.09,-85.12,;19.42,-85.2,;19.37,-83.66,;20.68,-82.85,;18.01,-82.94,;16.7,-83.76,;17.96,-81.4,;19.32,-80.26,;18.64,-78.72,;16.97,-78.9,;16.89,-80.45,;15.49,-81.07,;15.31,-82.58,;14.25,-80.13,;12.83,-80.75,;12.65,-82.29,;13.89,-83.19,;11.24,-82.89,;11.6,-79.83,;11.77,-78.3,;10.17,-80.45,;8.94,-79.53,;9.13,-78.01,;7.88,-77.08,;8.05,-75.54,;6.79,-74.65,;5.39,-75.28,;5.22,-76.8,;6.48,-77.7,;4.15,-74.39,;4.32,-72.87,;3.09,-71.98,;1.69,-72.6,;1.54,-74.12,;2.77,-75.01,;7.52,-80.14,;7.35,-81.67,;6.29,-79.22,;-17.69,-94.27,;-17.69,-92.72,;-16.36,-95.04,;-15.02,-94.27,;-15.02,-92.72,;-13.67,-91.95,;-13.67,-90.41,;-15.02,-89.64,;-12.34,-89.64,;-13.67,-95.04,;-13.67,-96.58,;-12.34,-94.27,;-10.99,-95.04,;-10.99,-96.58,;-9.65,-97.36,;-9.65,-98.89,;-8.33,-96.58,;-9.65,-94.27,;-9.65,-92.72,;-8.33,-95.04,;-6.99,-94.27,;-6.99,-92.72,;-5.66,-91.95,;-5.66,-90.41,;-4.32,-89.64,;-4.32,-88.11,;-5.66,-87.34,;-2.98,-87.34,;-5.66,-95.04,;-5.66,-96.58,;-4.32,-94.27,;-4.33,-78.01,;-4.18,-76.48,;-5.75,-78.61,;-6.98,-77.7,;-6.8,-76.16,;-8.04,-75.24,;-5.39,-75.55,;-8.4,-78.3,;-9.63,-77.4,;-8.58,-79.85,)| 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
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,173.180,190.197,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.175,40.208,wD:87.89,69.70,54.54,182.189,35.207,20.20,119.121,104.106,130.133,149.153,44.44,204.211,(60.97,-88.53,;60.97,-90.07,;62.29,-90.84,;59.62,-90.84,;59.62,-92.39,;58.29,-93.16,;56.95,-92.39,;56.95,-90.84,;55.62,-93.16,;54.28,-92.39,;52.94,-93.16,;52.94,-94.69,;51.61,-92.39,;51.61,-90.84,;52.94,-90.07,;52.94,-88.53,;54.28,-90.84,;50.27,-93.16,;48.94,-92.39,;48.94,-90.84,;47.61,-93.16,;47.61,-94.69,;48.94,-95.47,;46.28,-92.39,;44.93,-93.16,;44.93,-94.69,;43.61,-92.39,;43.61,-90.84,;44.93,-90.07,;44.93,-88.53,;46.28,-87.76,;46.28,-86.22,;42.26,-93.16,;40.94,-92.39,;40.94,-90.84,;39.59,-93.16,;39.59,-94.69,;40.94,-95.47,;37.91,-79.19,;39.3,-78.58,;39.49,-77.04,;40.9,-76.43,;42.14,-77.35,;41.96,-78.87,;43.54,-76.73,;43.73,-75.2,;44.79,-77.65,;46.2,-77.04,;46.38,-75.51,;47.44,-77.95,;47.26,-79.49,;45.86,-80.1,;24.89,-95.47,;23.58,-94.69,;23.58,-93.16,;22.23,-92.39,;20.9,-93.16,;20.9,-94.69,;19.56,-92.39,;19.56,-90.84,;20.9,-90.07,;22.24,-90.85,;23.58,-90.07,;23.56,-88.54,;22.22,-87.78,;20.9,-88.56,;18.23,-93.16,;16.9,-92.39,;16.9,-90.84,;15.56,-93.16,;15.56,-94.69,;16.9,-95.47,;18.28,-94.85,;19.33,-95.99,;18.56,-97.33,;17.07,-97.01,;14.23,-92.39,;12.89,-93.16,;12.89,-94.69,;11.56,-92.39,;11.56,-90.84,;12.89,-90.07,;12.89,-88.53,;14.23,-90.84,;10.22,-93.16,;8.89,-92.39,;8.89,-90.84,;7.55,-93.16,;7.55,-94.69,;8.89,-95.47,;10.22,-94.69,;8.89,-97.01,;6.22,-92.39,;6.22,-90.84,;7.55,-90.07,;4.86,-90.07,;4.87,-88.51,;6.21,-87.73,;62.15,-87.95,;62.09,-86.41,;63.41,-85.59,;64.77,-86.31,;64.82,-87.85,;63.5,-88.67,;66.17,-88.57,;67.48,-87.76,;67.44,-86.22,;68.74,-85.41,;68.7,-83.86,;70.01,-83.05,;71.37,-83.77,;69.95,-81.51,;66.23,-90.12,;67.59,-90.84,;68.89,-90.03,;67.64,-92.38,;66.3,-93.16,;64.96,-92.39,;64.96,-90.84,;63.63,-93.16,;63.63,-94.69,;64.96,-95.47,;64.96,-97.01,;66.3,-94.69,;62.29,-92.39,;60.97,-93.16,;60.97,-94.69,;63.35,-84.05,;64.66,-83.23,;62,-83.32,;61.94,-81.78,;63.25,-80.97,;60.59,-81.06,;59.27,-81.88,;60.53,-79.52,;61.89,-78.38,;61.21,-76.84,;59.54,-77.02,;59.46,-78.56,;58.06,-79.18,;57.88,-80.7,;56.82,-78.25,;55.4,-78.87,;55.22,-80.41,;56.46,-81.31,;53.81,-81.01,;54.17,-77.95,;54.34,-76.42,;52.75,-78.57,;51.51,-77.65,;51.7,-76.13,;50.45,-75.2,;50.62,-73.66,;49.36,-72.77,;47.96,-73.4,;46.73,-72.5,;45.34,-73.12,;44.1,-72.23,;42.71,-72.85,;41.48,-71.95,;41.64,-70.44,;40.41,-69.55,;39.02,-70.16,;38.85,-71.68,;40.09,-72.58,;47.79,-74.92,;49.05,-75.82,;50.09,-78.26,;49.92,-79.79,;48.87,-77.34,;24.89,-92.39,;24.89,-90.84,;26.24,-93.16,;27.57,-92.39,;27.57,-90.84,;28.92,-90.07,;28.92,-88.53,;27.57,-87.76,;30.24,-87.76,;28.92,-93.16,;28.92,-94.69,;30.24,-92.39,;31.59,-93.16,;31.59,-94.69,;32.92,-95.47,;32.92,-97.01,;34.27,-94.69,;32.92,-92.39,;32.92,-90.84,;34.27,-93.16,;35.6,-92.39,;35.6,-90.84,;36.92,-90.07,;36.92,-88.53,;38.26,-87.76,;38.26,-86.22,;36.92,-85.46,;39.59,-85.46,;36.92,-93.16,;36.92,-94.69,;38.26,-92.39,;38.25,-76.13,;38.42,-74.6,;36.84,-76.73,;35.62,-75.82,;35.79,-74.28,;34.55,-73.36,;37.2,-73.67,;34.2,-76.42,;32.95,-75.52,;34.02,-77.97,)| 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
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,170.177,187.194,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.172,40.205,wD:87.89,69.70,54.54,179.186,35.204,20.20,119.121,104.106,130.133,149.153,44.44,201.208,(23.61,-18.88,;23.61,-20.42,;24.93,-21.19,;22.26,-21.19,;22.26,-22.74,;20.93,-23.51,;19.6,-22.74,;19.6,-21.19,;18.26,-23.51,;16.93,-22.74,;15.58,-23.51,;15.58,-25.05,;14.26,-22.74,;14.26,-21.19,;15.58,-20.42,;15.58,-18.88,;16.93,-21.19,;12.91,-23.51,;11.59,-22.74,;11.59,-21.19,;10.25,-23.51,;10.25,-25.05,;11.59,-25.83,;8.92,-22.74,;7.57,-23.51,;7.57,-25.05,;6.25,-22.74,;6.25,-21.19,;7.57,-20.42,;7.57,-18.88,;8.92,-18.11,;8.92,-16.58,;4.91,-23.51,;3.58,-22.74,;3.58,-21.19,;2.24,-23.51,;2.24,-25.05,;3.58,-25.83,;.56,-9.54,;1.95,-8.93,;2.13,-7.39,;3.54,-6.78,;4.78,-7.7,;4.61,-9.23,;6.19,-7.08,;6.38,-5.55,;7.43,-8,;8.85,-7.39,;9.02,-5.86,;10.08,-8.3,;9.9,-9.84,;8.51,-10.46,;-12.47,-25.83,;-13.78,-25.05,;-13.78,-23.51,;-15.14,-22.74,;-16.47,-23.51,;-16.47,-25.05,;-17.81,-22.74,;-17.81,-21.19,;-16.47,-20.42,;-15.12,-21.2,;-13.79,-20.42,;-13.79,-18.89,;-15.14,-18.13,;-16.47,-18.91,;-19.13,-23.51,;-20.47,-22.74,;-20.47,-21.19,;-21.81,-23.51,;-21.81,-25.05,;-20.47,-25.83,;-19.09,-25.2,;-18.05,-26.34,;-18.82,-27.68,;-20.31,-27.36,;-23.15,-22.74,;-24.48,-23.51,;-24.48,-25.05,;-25.8,-22.74,;-25.8,-21.19,;-24.48,-20.42,;-24.48,-18.88,;-23.15,-21.19,;-27.14,-23.51,;-28.48,-22.74,;-28.48,-21.19,;-29.82,-23.51,;-29.82,-25.05,;-28.48,-25.83,;-27.14,-25.05,;-28.48,-27.36,;-31.16,-22.74,;-31.15,-21.19,;-29.81,-20.42,;-32.5,-20.42,;-32.51,-18.86,;-31.15,-18.08,;24.79,-18.3,;24.74,-16.76,;26.05,-15.94,;27.41,-16.66,;27.46,-18.2,;26.15,-19.02,;28.81,-18.92,;30.12,-18.11,;30.08,-16.57,;31.39,-15.76,;31.35,-14.21,;32.65,-13.4,;34.01,-14.13,;32.6,-11.86,;28.87,-20.47,;30.23,-21.19,;31.54,-20.38,;30.28,-22.73,;28.95,-23.51,;27.6,-22.74,;27.6,-21.19,;26.28,-23.51,;26.28,-25.05,;27.6,-25.83,;27.6,-27.36,;28.95,-25.05,;24.93,-22.74,;23.61,-23.51,;23.61,-25.05,;26,-14.4,;27.3,-13.59,;24.64,-13.67,;24.59,-12.13,;25.89,-11.32,;23.23,-11.41,;21.91,-12.23,;23.18,-9.87,;24.53,-8.73,;23.86,-7.19,;22.19,-7.37,;22.11,-8.92,;20.7,-9.54,;20.52,-11.05,;19.47,-8.6,;18.04,-9.22,;17.87,-10.76,;19.11,-11.66,;16.46,-11.36,;16.81,-8.3,;16.99,-6.77,;15.39,-8.92,;14.15,-8,;14.34,-6.48,;13.1,-5.55,;13.26,-4.01,;12,-3.12,;10.61,-3.75,;9.37,-2.86,;7.98,-3.48,;6.75,-2.58,;6.76,-1.05,;5.31,-.58,;4.41,-1.81,;5.31,-3.05,;10.44,-5.27,;11.69,-6.17,;12.74,-8.61,;12.57,-10.14,;11.51,-7.69,;-12.47,-22.74,;-12.47,-21.19,;-11.14,-23.51,;-9.8,-22.74,;-9.8,-21.19,;-8.45,-20.42,;-8.45,-18.88,;-9.8,-18.11,;-7.13,-18.11,;-8.45,-23.51,;-8.45,-25.05,;-7.13,-22.74,;-5.77,-23.51,;-5.77,-25.05,;-4.44,-25.83,;-4.44,-27.36,;-3.11,-25.05,;-4.44,-22.74,;-4.44,-21.19,;-3.11,-23.51,;-1.77,-22.74,;-1.77,-21.19,;-.44,-20.42,;-.44,-18.88,;.9,-18.11,;.9,-16.58,;-.44,-15.81,;2.24,-15.81,;-.44,-23.51,;-.44,-25.05,;.9,-22.74,;.89,-6.48,;1.06,-4.95,;-.53,-7.08,;-1.76,-6.17,;-1.58,-4.63,;-2.82,-3.71,;-.17,-4.02,;-3.18,-6.77,;-4.41,-5.87,;-3.36,-8.32,)| 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 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:75.77,57.58,42.42,180.186,23.204,8.8,107.109,92.94,130.133,149.153,32.32,202.208,wD:67.69,46.46,171.177,188.194,14.14,4.3,115.117,88.90,138.141,142.146,143.148,37.172,28.205,(35.03,-6.09,;35.18,-4.56,;36.6,-3.93,;33.95,-3.66,;34.1,-2.12,;32.84,-1.22,;31.45,-1.85,;31.29,-3.39,;30.2,-.95,;30.35,.58,;31.76,1.22,;28.79,-1.58,;27.53,-.68,;27.69,.85,;26.14,-1.31,;25.98,-2.85,;27.22,-3.75,;27.06,-5.28,;28.32,-6.18,;28.17,-7.71,;24.88,-.41,;23.48,-1.04,;23.33,-2.58,;22.22,-.14,;22.38,1.39,;23.8,2.03,;19.13,-13.86,;20.45,-14.61,;20.48,-16.16,;21.82,-16.91,;23.15,-16.12,;23.13,-14.59,;24.48,-16.88,;24.52,-18.42,;25.82,-16.09,;27.16,-16.84,;27.18,-18.38,;28.48,-16.06,;28.46,-14.51,;27.13,-13.76,;7.83,3.66,;6.45,3.02,;6.29,1.49,;4.87,.86,;3.62,1.76,;3.78,3.29,;2.22,1.13,;2.06,-.41,;3.31,-1.31,;4.72,-.67,;5.98,-1.58,;5.81,-3.1,;4.39,-3.72,;3.16,-2.81,;.97,2.03,;-.44,1.4,;-.59,-.14,;-1.69,2.3,;-1.53,3.83,;-.12,4.48,;1.19,3.71,;2.35,4.74,;1.72,6.15,;.2,5.99,;-3.09,1.68,;-4.34,2.58,;-4.18,4.11,;-5.75,1.95,;-5.9,.4,;-4.65,-.5,;-4.81,-2.03,;-3.25,.13,;-7,2.85,;-8.4,2.22,;-8.56,.68,;-9.65,3.12,;-9.5,4.65,;-8.09,5.29,;-6.84,4.38,;-7.93,6.82,;-11.06,2.49,;-11.22,.95,;-9.97,.04,;-12.64,.32,;-12.79,-1.23,;-11.54,-2.15,;44.13,-7.6,;43.92,-9.14,;45.15,-10.08,;46.57,-9.5,;46.78,-7.97,;45.55,-7.03,;48.2,-7.4,;49.41,-8.34,;49.22,-9.86,;50.44,-10.81,;50.24,-12.34,;51.45,-13.28,;52.88,-12.7,;51.24,-14.81,;48.41,-5.86,;49.84,-5.28,;51.05,-6.22,;50.05,-3.75,;48.8,-2.85,;47.38,-3.48,;47.22,-5.02,;46.14,-2.58,;46.3,-1.05,;47.69,-.41,;47.85,1.12,;48.95,-1.32,;44.72,-3.21,;43.49,-2.31,;43.64,-.78,;42.07,-2.93,;41.91,-4.48,;43.17,-5.38,;43.02,-6.91,;44.57,-4.75,;40.82,-2.03,;39.41,-2.66,;39.26,-4.21,;38.16,-1.76,;36.76,-2.39,;35.5,-1.49,;35.65,.04,;44.94,-11.61,;46.15,-12.55,;43.51,-12.2,;43.3,-13.72,;44.52,-14.66,;41.88,-14.31,;40.65,-13.36,;41.67,-15.83,;42.9,-17.1,;42.07,-18.57,;40.43,-18.22,;40.51,-16.67,;39.17,-15.91,;39.15,-14.38,;37.85,-16.71,;36.5,-15.95,;36.48,-14.4,;37.8,-13.63,;35.13,-13.67,;35.18,-16.75,;35.2,-18.28,;33.83,-15.99,;32.5,-16.77,;32.54,-18.31,;31.2,-19.1,;31.21,-20.65,;29.87,-21.41,;28.54,-20.64,;27.22,-21.41,;25.9,-20.65,;24.59,-21.41,;23.26,-20.66,;23.26,-19.13,;21.95,-21.42,;20.62,-20.66,;19.31,-21.43,;28.53,-19.12,;29.87,-18.34,;31.16,-16.02,;31.14,-14.48,;29.84,-16.81,;7.52,.59,;7.36,-.95,;8.93,1.22,;10.18,.32,;10.03,-1.22,;11.29,-2.12,;11.13,-3.65,;9.71,-4.28,;12.37,-4.55,;11.6,.95,;11.76,2.48,;12.84,.05,;14.26,.68,;14.41,2.21,;15.82,2.85,;15.98,4.38,;17.08,1.93,;15.51,-.22,;15.35,-1.76,;16.92,.41,;18.17,-.5,;18.01,-2.04,;19.25,-2.94,;19.1,-4.47,;20.35,-5.37,;20.19,-6.9,;18.78,-7.53,;21.44,-7.8,;19.57,.14,;19.72,1.67,;20.82,-.77,;19.15,-16.94,;19.17,-18.48,;17.82,-16.2,;16.51,-16.98,;16.53,-18.53,;15.19,-19.32,;17.86,-19.28,;15.15,-16.24,;13.82,-17.01,;15.13,-14.68,)| 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 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.10 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r,wU:79.81,58.58,166.172,183.189,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.167,40.200,wD:87.89,69.70,54.54,175.181,35.199,20.20,119.121,104.106,130.133,149.153,44.44,197.203,(95.71,-18.61,;95.71,-20.15,;97.03,-20.92,;94.36,-20.92,;94.36,-22.47,;93.03,-23.24,;91.69,-22.47,;91.69,-20.92,;90.36,-23.24,;89.02,-22.47,;87.68,-23.24,;87.68,-24.77,;86.35,-22.47,;86.35,-20.92,;87.68,-20.15,;87.68,-18.61,;89.02,-20.92,;85.01,-23.24,;83.69,-22.47,;83.69,-20.92,;82.35,-23.24,;82.35,-24.77,;83.69,-25.55,;81.02,-22.47,;79.67,-23.24,;79.67,-24.77,;78.35,-22.47,;78.35,-20.92,;79.67,-20.15,;79.67,-18.61,;81.02,-17.84,;81.02,-16.3,;77,-23.24,;75.68,-22.47,;75.68,-20.92,;74.33,-23.24,;74.33,-24.77,;75.68,-25.55,;72.65,-9.27,;74.04,-8.65,;74.23,-7.12,;75.64,-6.51,;76.88,-7.43,;76.71,-8.95,;78.29,-6.8,;78.48,-5.28,;79.53,-7.73,;80.94,-7.12,;81.12,-5.59,;82.18,-8.03,;82,-9.57,;80.6,-10.18,;59.63,-25.55,;58.32,-24.77,;58.32,-23.24,;56.97,-22.47,;55.64,-23.24,;55.64,-24.77,;54.31,-22.47,;54.31,-20.92,;55.64,-20.15,;56.98,-20.93,;58.32,-20.15,;58.31,-18.62,;56.96,-17.86,;55.64,-18.64,;52.97,-23.24,;51.64,-22.47,;51.64,-20.92,;50.3,-23.24,;50.3,-24.77,;51.64,-25.55,;53.02,-24.93,;54.07,-26.07,;53.3,-27.41,;51.81,-27.09,;48.97,-22.47,;47.63,-23.24,;47.63,-24.77,;46.3,-22.47,;46.3,-20.92,;47.63,-20.15,;47.63,-18.61,;48.97,-20.92,;44.96,-23.24,;43.63,-22.47,;43.63,-20.92,;42.3,-23.24,;42.3,-24.77,;43.63,-25.55,;44.96,-24.77,;43.63,-27.09,;40.96,-22.47,;40.96,-20.92,;42.29,-20.15,;39.6,-20.15,;39.61,-18.59,;40.96,-17.81,;96.89,-18.03,;96.83,-16.49,;98.15,-15.67,;99.51,-16.39,;99.56,-17.93,;98.24,-18.75,;100.91,-18.65,;102.22,-17.83,;102.18,-16.3,;103.49,-15.49,;103.44,-13.94,;104.75,-13.13,;106.11,-13.85,;104.7,-11.59,;100.97,-20.2,;102.33,-20.92,;103.63,-20.11,;102.38,-22.46,;101.04,-23.24,;99.7,-22.47,;99.7,-20.92,;98.38,-23.24,;98.38,-24.77,;99.7,-25.55,;99.7,-27.09,;101.04,-24.77,;97.03,-22.47,;95.71,-23.24,;95.71,-24.77,;98.1,-14.13,;99.4,-13.31,;96.74,-13.4,;96.69,-11.86,;97.99,-11.05,;95.33,-11.14,;94.01,-11.95,;95.27,-9.6,;96.63,-8.46,;95.95,-6.92,;94.28,-7.09,;94.21,-8.64,;92.8,-9.26,;92.62,-10.78,;91.56,-8.33,;90.14,-8.95,;89.96,-10.49,;91.21,-11.39,;88.55,-11.09,;88.91,-8.03,;89.09,-6.5,;87.49,-8.64,;86.25,-7.73,;86.44,-6.21,;85.19,-5.28,;85.36,-3.74,;84.1,-2.85,;82.7,-3.48,;82.53,-4.99,;83.79,-5.9,;81.47,-2.58,;81.63,-1.07,;80.08,-3.2,;84.84,-8.34,;84.66,-9.87,;83.61,-7.42,;59.63,-22.47,;59.63,-20.92,;60.98,-23.24,;62.31,-22.47,;62.31,-20.92,;63.66,-20.15,;63.66,-18.61,;62.31,-17.84,;64.98,-17.84,;63.66,-23.24,;63.66,-24.77,;64.98,-22.47,;66.33,-23.24,;66.33,-24.77,;67.66,-25.55,;67.66,-27.09,;69.01,-24.77,;67.66,-22.47,;67.66,-20.92,;69.01,-23.24,;70.34,-22.47,;70.34,-20.92,;71.66,-20.15,;71.66,-18.61,;73,-17.84,;73,-16.3,;71.66,-15.53,;74.33,-15.53,;71.66,-23.24,;71.66,-24.77,;73,-22.47,;72.99,-6.21,;73.16,-4.68,;71.59,-6.81,;70.36,-5.9,;70.53,-4.36,;69.29,-3.44,;71.94,-3.75,;68.94,-6.5,;67.69,-5.6,;68.76,-8.04,)| 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 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 284 | n/a | n/a | n/a | n/a | n/a | n/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...) | BDBM50436322
(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 |r,wU:79.81,58.58,167.173,184.190,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.168,40.201,wD:87.89,69.70,54.54,176.182,35.200,20.20,119.121,104.106,130.133,149.153,44.44,198.204,(19.65,-53.28,;19.65,-54.82,;20.97,-55.59,;18.3,-55.59,;18.3,-57.14,;16.97,-57.91,;15.63,-57.14,;15.63,-55.59,;14.3,-57.91,;12.96,-57.14,;11.62,-57.91,;11.62,-59.44,;10.3,-57.14,;10.3,-55.59,;11.62,-54.82,;11.62,-53.28,;12.96,-55.59,;8.95,-57.91,;7.63,-57.14,;7.63,-55.59,;6.29,-57.91,;6.29,-59.44,;7.63,-60.22,;4.96,-57.14,;3.61,-57.91,;3.61,-59.44,;2.29,-57.14,;2.29,-55.59,;3.61,-54.82,;3.61,-53.28,;4.96,-52.51,;4.96,-50.97,;.94,-57.91,;-.4,-57.14,;-.4,-55.59,;-1.73,-57.91,;-1.73,-59.44,;-.4,-60.22,;-3.43,-43.94,;-2.03,-43.33,;-1.83,-41.79,;-.43,-41.18,;.82,-42.1,;.65,-43.62,;2.23,-41.48,;2.42,-39.95,;3.47,-42.4,;4.88,-41.79,;5.06,-40.26,;6.12,-42.7,;5.94,-44.24,;4.54,-44.85,;-16.43,-60.22,;-17.75,-59.44,;-17.75,-57.91,;-19.1,-57.14,;-20.44,-57.91,;-20.44,-59.44,;-21.78,-57.14,;-21.78,-55.59,;-20.44,-54.82,;-19.08,-55.6,;-17.75,-54.82,;-17.76,-53.29,;-19.11,-52.53,;-20.44,-53.31,;-23.09,-57.91,;-24.43,-57.14,;-24.43,-55.59,;-25.77,-57.91,;-25.77,-59.44,;-24.43,-60.22,;-23.05,-59.6,;-22.01,-60.74,;-22.78,-62.08,;-24.27,-61.76,;-27.11,-57.14,;-28.45,-57.91,;-28.45,-59.44,;-29.76,-57.14,;-29.76,-55.59,;-28.45,-54.82,;-28.45,-53.28,;-27.11,-55.59,;-31.1,-57.91,;-32.44,-57.14,;-32.44,-55.59,;-33.78,-57.91,;-33.78,-59.44,;-32.44,-60.22,;-31.1,-59.44,;-32.44,-61.76,;-35.12,-57.14,;-35.12,-55.59,;-33.77,-54.82,;-36.46,-54.82,;-36.47,-53.26,;-35.11,-52.48,;20.83,-52.7,;20.77,-51.16,;22.09,-50.34,;23.45,-51.06,;23.5,-52.6,;22.18,-53.42,;24.85,-53.32,;26.16,-52.5,;26.12,-50.97,;27.43,-50.16,;27.38,-48.61,;28.69,-47.8,;30.05,-48.52,;28.64,-46.26,;24.91,-54.87,;26.27,-55.59,;27.57,-54.78,;26.32,-57.13,;24.99,-57.91,;23.64,-57.14,;23.64,-55.59,;22.32,-57.91,;22.32,-59.44,;23.64,-60.22,;23.64,-61.76,;24.99,-59.44,;20.97,-57.14,;19.65,-57.91,;19.65,-59.44,;22.04,-48.8,;23.34,-47.98,;20.68,-48.07,;20.63,-46.53,;21.93,-45.72,;19.27,-45.81,;17.95,-46.63,;19.21,-44.27,;20.57,-43.13,;19.89,-41.59,;18.22,-41.76,;18.15,-43.31,;16.74,-43.93,;16.56,-45.45,;15.5,-43,;14.08,-43.62,;13.9,-45.16,;15.15,-46.06,;12.49,-45.76,;12.85,-42.7,;13.03,-41.17,;11.43,-43.32,;10.19,-42.4,;10.38,-40.88,;9.13,-39.95,;9.3,-38.41,;8.04,-37.52,;6.64,-38.15,;6.48,-39.66,;7.73,-40.57,;5.41,-37.25,;5.57,-35.74,;4.02,-37.87,;4.32,-36.16,;8.78,-43.01,;8.6,-44.54,;7.55,-42.09,;-16.43,-57.14,;-16.43,-55.59,;-15.11,-57.91,;-13.77,-57.14,;-13.77,-55.59,;-12.42,-54.82,;-12.42,-53.28,;-13.77,-52.51,;-11.09,-52.51,;-12.42,-57.91,;-12.42,-59.44,;-11.09,-57.14,;-9.74,-57.91,;-9.74,-59.44,;-8.4,-60.22,;-8.4,-61.76,;-7.07,-59.44,;-8.4,-57.14,;-8.4,-55.59,;-7.07,-57.91,;-5.73,-57.14,;-5.73,-55.59,;-4.41,-54.82,;-4.41,-53.28,;-3.07,-52.51,;-3.07,-50.97,;-4.41,-50.21,;-1.73,-50.21,;-4.41,-57.91,;-4.41,-59.44,;-3.07,-57.14,;-3.08,-40.88,;-2.92,-39.35,;-4.49,-41.48,;-5.72,-40.57,;-5.55,-39.03,;-6.79,-38.11,;-4.13,-38.42,;-7.14,-41.17,;-8.38,-40.27,;-7.32,-42.72,)| 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 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.03E+3 | n/a | n/a | n/a | n/a | n/a | n/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...) | BDBM323830
(US10189816, Compound 1)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(F)cc4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM323830
(US10189816, Compound 1)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(F)cc4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 6 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324009
(US10189816, Compound 2)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(c4)C(F)(F)F)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C37H46F3N3O3/c1-23-30(27-11-12-28-22-42(16-13-26(28)20-27)21-25-9-8-10-29(19-25)37(38,39)40)32(43-17-14-36(6,7)15-18-43)31(24(2)41-23)33(34(44)45)46-35(3,4)5/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,44,45)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324010
(US10189816, Compound 3)Show SMILES Cc1cccc(CN2CCc3cc(ccc3C2)-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c2N2CCC(C)(C)CC2)c1 |r| Show InChI InChI=1S/C37H49N3O3/c1-24-10-9-11-27(20-24)22-39-17-14-28-21-29(12-13-30(28)23-39)31-25(2)38-26(3)32(34(35(41)42)43-36(4,5)6)33(31)40-18-15-37(7,8)16-19-40/h9-13,20-21,34H,14-19,22-23H2,1-8H3,(H,41,42)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324011
(US10189816, Compound 4)Show SMILES Cc1ccccc1CN1CCc2cc(ccc2C1)-c1c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c1N1CCC(C)(C)CC1 |r| Show InChI InChI=1S/C37H49N3O3/c1-24-11-9-10-12-29(24)22-39-18-15-27-21-28(13-14-30(27)23-39)31-25(2)38-26(3)32(34(35(41)42)43-36(4,5)6)33(31)40-19-16-37(7,8)17-20-40/h9-14,21,34H,15-20,22-23H2,1-8H3,(H,41,42)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324012
(US10189816, Compound 5)Show SMILES Cc1ccc(CN2CCc3cc(ccc3C2)-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c2N2CCC(C)(C)CC2)cc1 |r| Show InChI InChI=1S/C37H49N3O3/c1-24-9-11-27(12-10-24)22-39-18-15-28-21-29(13-14-30(28)23-39)31-25(2)38-26(3)32(34(35(41)42)43-36(4,5)6)33(31)40-19-16-37(7,8)17-20-40/h9-14,21,34H,15-20,22-23H2,1-8H3,(H,41,42)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324013
(US10189816, Compound 6)Show SMILES COc1cccc(CN2CCc3cc(ccc3C2)-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c2N2CCC(C)(C)CC2)c1 |r| Show InChI InChI=1S/C37H49N3O4/c1-24-31(28-12-13-29-23-39(17-14-27(29)21-28)22-26-10-9-11-30(20-26)43-8)33(40-18-15-37(6,7)16-19-40)32(25(2)38-24)34(35(41)42)44-36(3,4)5/h9-13,20-21,34H,14-19,22-23H2,1-8H3,(H,41,42)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324014
(US10189816, Compound 7)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(F)c4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H46FN3O3/c1-23-30(27-11-12-28-22-39(16-13-26(28)20-27)21-25-9-8-10-29(37)19-25)32(40-17-14-36(6,7)15-18-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324014
(US10189816, Compound 7)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(F)c4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H46FN3O3/c1-23-30(27-11-12-28-22-39(16-13-26(28)20-27)21-25-9-8-10-29(37)19-25)32(40-17-14-36(6,7)15-18-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 4 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324015
(US10189816, Compound 8)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(cc4)C(F)(F)F)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C37H46F3N3O3/c1-23-30(27-10-11-28-22-42(17-14-26(28)20-27)21-25-8-12-29(13-9-25)37(38,39)40)32(43-18-15-36(6,7)16-19-43)31(24(2)41-23)33(34(44)45)46-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,44,45)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324016
(US10189816, Compound 9)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccccc4F)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H46FN3O3/c1-23-30(26-12-13-27-21-39(17-14-25(27)20-26)22-28-10-8-9-11-29(28)37)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324017
(US10189816, Compound 10)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(c4)C(O)=O)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C37H47N3O5/c1-23-30(27-11-12-29-22-39(16-13-26(29)20-27)21-25-9-8-10-28(19-25)34(41)42)32(40-17-14-37(6,7)15-18-40)31(24(2)38-23)33(35(43)44)45-36(3,4)5/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)(H,43,44)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324017
(US10189816, Compound 10)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(c4)C(O)=O)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C37H47N3O5/c1-23-30(27-11-12-29-22-39(16-13-26(29)20-27)21-25-9-8-10-28(19-25)34(41)42)32(40-17-14-37(6,7)15-18-40)31(24(2)38-23)33(35(43)44)45-36(3,4)5/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)(H,43,44)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 1.48E+3 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324018
(US10189816, Compound 11)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(c4)-c4ccccc4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C42H51N3O3/c1-28-36(38(45-22-19-42(6,7)20-23-45)37(29(2)43-28)39(40(46)47)48-41(3,4)5)34-16-17-35-27-44(21-18-33(35)25-34)26-30-12-11-15-32(24-30)31-13-9-8-10-14-31/h8-17,24-25,39H,18-23,26-27H2,1-7H3,(H,46,47)/t39-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324019
(US10189816, Compound 12)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccccc4C(F)(F)F)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C37H46F3N3O3/c1-23-30(26-12-13-27-21-42(17-14-25(27)20-26)22-28-10-8-9-11-29(28)37(38,39)40)32(43-18-15-36(6,7)16-19-43)31(24(2)41-23)33(34(44)45)46-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,44,45)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324020
(US10189816, Compound 13)Show SMILES CC(N1CCc2cc(ccc2C1)-c1c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c1N1CCC(C)(C)CC1)c1ccccc1 |r| Show InChI InChI=1S/C37H49N3O3/c1-24-31(29-14-15-30-23-40(19-16-28(30)22-29)26(3)27-12-10-9-11-13-27)33(39-20-17-37(7,8)18-21-39)32(25(2)38-24)34(35(41)42)43-36(4,5)6/h9-15,22,26,34H,16-21,23H2,1-8H3,(H,41,42)/t26?,34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324021
(US10189816, Compound 14)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(cc4)-c4ccccc4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C42H51N3O3/c1-28-36(38(45-23-20-42(6,7)21-24-45)37(29(2)43-28)39(40(46)47)48-41(3,4)5)34-17-18-35-27-44(22-19-33(35)25-34)26-30-13-15-32(16-14-30)31-11-9-8-10-12-31/h8-18,25,39H,19-24,26-27H2,1-7H3,(H,46,47)/t39-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324021
(US10189816, Compound 14)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(cc4)-c4ccccc4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C42H51N3O3/c1-28-36(38(45-23-20-42(6,7)21-24-45)37(29(2)43-28)39(40(46)47)48-41(3,4)5)34-17-18-35-27-44(22-19-33(35)25-34)26-30-13-15-32(16-14-30)31-11-9-8-10-12-31/h8-18,25,39H,19-24,26-27H2,1-7H3,(H,46,47)/t39-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 34 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324022
(US10189816, Compound 15)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(c4C)C(F)(F)F)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C38H48F3N3O3/c1-23-28(10-9-11-30(23)38(39,40)41)21-43-17-14-26-20-27(12-13-29(26)22-43)31-24(2)42-25(3)32(34(35(45)46)47-36(4,5)6)33(31)44-18-15-37(7,8)16-19-44/h9-13,20,34H,14-19,21-22H2,1-8H3,(H,45,46)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324023
(US10189816, Compound 16)Show SMILES Cc1ccc(CN2CCc3cc(ccc3C2)-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c2N2CCC(C)(C)CC2)cc1C(F)(F)F |r| Show InChI InChI=1S/C38H48F3N3O3/c1-23-9-10-26(19-30(23)38(39,40)41)21-43-16-13-27-20-28(11-12-29(27)22-43)31-24(2)42-25(3)32(34(35(45)46)47-36(4,5)6)33(31)44-17-14-37(7,8)15-18-44/h9-12,19-20,34H,13-18,21-22H2,1-8H3,(H,45,46)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324024
(US10189816, Compound 161 | US10189816, Compound 17)Show SMILES Cc1ccc(CN2CCc3cc(ccc3C2)-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c2N2CCC(C)(C)CC2)cc1C |r| Show InChI InChI=1S/C38H51N3O3/c1-24-10-11-28(20-25(24)2)22-40-17-14-29-21-30(12-13-31(29)23-40)32-26(3)39-27(4)33(35(36(42)43)44-37(5,6)7)34(32)41-18-15-38(8,9)16-19-41/h10-13,20-21,35H,14-19,22-23H2,1-9H3,(H,42,43)/t35-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324025
(US10189816, Compound 18)Show SMILES Cc1ccc(CN2CCc3cc(ccc3C2)-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c2N2CCC(C)(C)CC2)cc1F |r| Show InChI InChI=1S/C37H48FN3O3/c1-23-9-10-26(19-30(23)38)21-40-16-13-27-20-28(11-12-29(27)22-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-17-14-37(7,8)15-18-41/h9-12,19-20,34H,13-18,21-22H2,1-8H3,(H,42,43)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324026
(US10189816, Compound 19)Show SMILES Cc1ccc(CN2CCc3cc(ccc3C2)-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c2N2CCC(C)(C)CC2)c(C)c1 |r| Show InChI InChI=1S/C38H51N3O3/c1-24-10-11-30(25(2)20-24)22-40-17-14-28-21-29(12-13-31(28)23-40)32-26(3)39-27(4)33(35(36(42)43)44-37(5,6)7)34(32)41-18-15-38(8,9)16-19-41/h10-13,20-21,35H,14-19,22-23H2,1-9H3,(H,42,43)/t35-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324027
(US10189816, Compound 20)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(F)cc4F)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H45F2N3O3/c1-22-30(25-8-9-26-20-40(15-12-24(26)18-25)21-27-10-11-28(37)19-29(27)38)32(41-16-13-36(6,7)14-17-41)31(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-11,18-19,33H,12-17,20-21H2,1-7H3,(H,42,43)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324028
(US10189816, Compound 21)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(F)c4F)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H45F2N3O3/c1-22-29(25-11-12-26-20-40(16-13-24(26)19-25)21-27-9-8-10-28(37)31(27)38)32(41-17-14-36(6,7)15-18-41)30(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-12,19,33H,13-18,20-21H2,1-7H3,(H,42,43)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324029
(US10189816, Compound 22)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(Cl)c(F)c4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H45ClFN3O3/c1-22-30(26-9-10-27-21-40(15-12-25(27)19-26)20-24-8-11-28(37)29(38)18-24)32(41-16-13-36(6,7)14-17-41)31(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-11,18-19,33H,12-17,20-21H2,1-7H3,(H,42,43)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324030
(US10189816, Compound 23)Show SMILES Cc1cccc(Cl)c1CN1CCc2cc(ccc2C1)-c1c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c1N1CCC(C)(C)CC1 |r| Show InChI InChI=1S/C37H48ClN3O3/c1-23-10-9-11-30(38)29(23)22-40-17-14-26-20-27(12-13-28(26)21-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-18-15-37(7,8)16-19-41/h9-13,20,34H,14-19,21-22H2,1-8H3,(H,42,43)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324030
(US10189816, Compound 23)Show SMILES Cc1cccc(Cl)c1CN1CCc2cc(ccc2C1)-c1c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c1N1CCC(C)(C)CC1 |r| Show InChI InChI=1S/C37H48ClN3O3/c1-23-10-9-11-30(38)29(23)22-40-17-14-26-20-27(12-13-28(26)21-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-18-15-37(7,8)16-19-41/h9-13,20,34H,14-19,21-22H2,1-8H3,(H,42,43)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324031
(US10189816, Compound 24)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(F)c(Cl)c4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H45ClFN3O3/c1-22-30(26-9-10-27-21-40(15-12-25(27)19-26)20-24-8-11-29(38)28(37)18-24)32(41-16-13-36(6,7)14-17-41)31(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-11,18-19,33H,12-17,20-21H2,1-7H3,(H,42,43)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324032
(US10189816, Compound 25)Show SMILES Cc1cc(F)ccc1CN1CCc2cc(ccc2C1)-c1c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c1N1CCC(C)(C)CC1 |r| Show InChI InChI=1S/C37H48FN3O3/c1-23-19-30(38)12-11-28(23)21-40-16-13-26-20-27(9-10-29(26)22-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-17-14-37(7,8)15-18-41/h9-12,19-20,34H,13-18,21-22H2,1-8H3,(H,42,43)/t34-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324033
(US10189816, Compound 26)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cc(Cl)cc(Cl)c4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H45Cl2N3O3/c1-22-30(26-8-9-27-21-40(13-10-25(27)18-26)20-24-16-28(37)19-29(38)17-24)32(41-14-11-36(6,7)12-15-41)31(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-9,16-19,33H,10-15,20-21H2,1-7H3,(H,42,43)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324034
(US10189816, Compound 27)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4ccc(cc4)C(C)(C)C)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C40H55N3O3/c1-26-33(30-13-14-31-25-42(20-17-29(31)23-30)24-28-11-15-32(16-12-28)38(3,4)5)35(43-21-18-40(9,10)19-22-43)34(27(2)41-26)36(37(44)45)46-39(6,7)8/h11-16,23,36H,17-22,24-25H2,1-10H3,(H,44,45)/t36-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324035
(US10189816, Compound 28)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4cccc(Cl)c4)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C36H46ClN3O3/c1-23-30(27-11-12-28-22-39(16-13-26(28)20-27)21-25-9-8-10-29(37)19-25)32(40-17-14-36(6,7)15-18-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324036
(US10189816, Compound 29)Show SMILES Cc1ccc(C)c(CN2CCc3cc(ccc3C2)-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(O)=O)c2N2CCC(C)(C)CC2)c1 |r| Show InChI InChI=1S/C38H51N3O3/c1-24-10-11-25(2)31(20-24)23-40-17-14-28-21-29(12-13-30(28)22-40)32-26(3)39-27(4)33(35(36(42)43)44-37(5,6)7)34(32)41-18-15-38(8,9)16-19-41/h10-13,20-21,35H,14-19,22-23H2,1-9H3,(H,42,43)/t35-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Envelope glycoprotein gp160
(Human immunodeficiency virus type 1 group M subtyp...) | BDBM324037
(US10189816, Compound 30)Show SMILES Cc1nc(C)c(-c2ccc3CN(Cc4c(F)cccc4C(F)(F)F)CCc3c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C37H45F4N3O3/c1-22-30(32(44-17-14-36(6,7)15-18-44)31(23(2)42-22)33(34(45)46)47-35(3,4)5)25-11-12-26-20-43(16-13-24(26)19-25)21-27-28(37(39,40)41)9-8-10-29(27)38/h8-12,19,33H,13-18,20-21H2,1-7H3,(H,45,46)/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | n/a | <100 | n/a | n/a | n/a | n/a |
ViiV HEALTHCARE UK (NO. 5) LIMITED
US Patent
| Assay Description
A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. Thi... |
US Patent US10189816 (2019)
BindingDB Entry DOI: 10.7270/Q23R0W0W |
More data for this
Ligand-Target Pair | |
Search and Browse
