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Compile Data Set for Download or QSAR

Found 2 hits of ic50 for monomerid = 461044   
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
Gag-Pol polyprotein


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

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


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

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.90n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


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

US Patent US10774053 (2020)


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