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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 reverse transcriptase' and Ligand = 'BDBM50229338'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50229338
PNG
(CHEMBL3706383)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].COc1ccc(NCC2O[C@@H]3O[C@@H]4C(CNc5ccc(OC)cc5)O[C@H](O[C@@H]5C(CNc6ccc(OC)cc6)O[C@H](O[C@@H]6C(CNc7ccc(OC)cc7)O[C@H](O[C@@H]7C(CNc8ccc(OC)cc8)O[C@@H](O[C@@H]8C(CNc9ccc(OC)cc9)O[C@H](O[C@@H]9C(CNc%10ccc(OC)cc%10)O[C@H](O[C@H]2C(O)C3OS([O-])(=O)=O)C(OS([O-])(=O)=O)C9OS([O-])(=O)=O)C(OS([O-])(=O)=O)C8OS([O-])(=O)=O)C(OS([O-])(=O)=O)C7OS([O-])(=O)=O)C(OS([O-])(=O)=O)C6O)C(OS([O-])(=O)=O)C5OS([O-])(=O)=O)C(OS([O-])(=O)=O)C4OS([O-])(=O)=O)cc1
Show InChI InChI=1S/C91H119N7O71S12.12Na/c1-137-50-22-8-43(9-23-50)92-36-57-66-64(99)74(159-171(104,105)106)86(145-57)154-69-60(39-95-46-14-28-53(140-4)29-15-46)149-90(83(168-180(131,132)133)76(69)161-173(110,111)112)157-72-63(42-98-49-20-34-56(143-7)35-21-49)150-91(84(169-181(134,135)136)79(72)164-176(119,120)121)156-71-62(41-97-48-18-32-55(142-6)33-19-48)147-88(81(166-178(125,126)127)78(71)163-175(116,117)118)152-67-58(37-93-44-10-24-51(138-2)25-11-44)144-85(73(65(67)100)158-170(101,102)103)153-68-59(38-94-45-12-26-52(139-3)27-13-45)148-89(82(167-179(128,129)130)75(68)160-172(107,108)109)155-70-61(40-96-47-16-30-54(141-5)31-17-47)146-87(151-66)80(165-177(122,123)124)77(70)162-174(113,114)115;;;;;;;;;;;;/h8-35,57-100H,36-42H2,1-7H3,(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,134,135,136);;;;;;;;;;;;/q;12*+1/p-12/t57?,58?,59?,60?,61?,62?,63?,64?,65?,66-,67-,68-,69-,70-,71-,72-,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85-,86-,87-,88-,89-,90+,91-;;;;;;;;;;;;/m1............/s1
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Similars

Article
PubMed
n/an/a 706n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for its direct effect on cell-free reverse transcriptase (RT) activity of HIV-1 (LAV-1)


J Med Chem 34: 2301-4 (1991)


Article DOI: 10.1021/jm00111a055
BindingDB Entry DOI: 10.7270/Q23X88WV
More data for this
Ligand-Target Pair