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13 similar compounds to monomer 558

Compile data set for download or QSAR
Wt: 559.6
BDBM1018		Wt: 587.7
BDBM1020		Wt: 607.7
BDBM1021		Wt: 630.7
BDBM1022		Wt: 577.7
BDBM1023
Wt: 467.5
BDBM50407974

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 1018,1020,1021,1022,1023,50407974   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50407974
PNG
(CHEMBL2111883)
Show SMILES CCC(C1C(=O)OC2CCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1
Show InChI InChI=1S/C24H25N3O5S/c1-2-18(22-23(28)19-8-3-4-9-20(19)32-24(22)29)16-6-5-7-17(12-16)27-33(30,31)21-11-10-15(13-25)14-26-21/h5-7,10-12,14,18-20,22,27H,2-4,8-9H2,1H3
PDB
MMDB

UniProtKB/TrEMBL

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.0500n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM1018
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.100 -13.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM1018
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.100n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease

Bioorg Med Chem Lett 8: 1237-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00197-8
BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM1023
PNG
(5-amino-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H39N3O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)40-32)29(31(2,3)4)23-12-9-13-25(19-23)35-41(38,39)27-15-14-24(33)21-34-27/h6-15,19,21,28-29,35H,5,16-18,20,33H2,1-4H3
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.200 -13.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM1020
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37N3O5S/c1-5-17-33(18-16-23-10-7-6-8-11-23)20-27(37)29(31(38)41-33)30(32(2,3)4)25-12-9-13-26(19-25)36-42(39,40)28-15-14-24(21-34)22-35-28/h6-15,19,22,29-30,36H,5,16-18,20H2,1-4H3
PDB
MMDB

GoogleScholar
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.90 -11.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM1021
PNG
(N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)[N+]([O-])=O)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H37N3O7S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)42-32)29(31(2,3)4)23-12-9-13-24(19-23)34-43(40,41)27-15-14-25(21-33-27)35(38)39/h6-15,19,21,28-29,34H,5,16-18,20H2,1-4H3
PDB
MMDB

GoogleScholar
PC cid
PC sid
UniChem

Similars
Article
PubMed
 2.30 -11.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM1022
PNG
(N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(39)28(30(40)43-32)29(31(2,3)4)23-12-9-13-25(19-23)38-44(41,42)27-15-14-24(21-37-27)33(34,35)36/h6-15,19,21,28-29,38H,5,16-18,20H2,1-4H3
PDB
MMDB

GoogleScholar
PC cid
PC sid
UniChem

Similars
Article
PubMed
 4.30 -11.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair