BDBM767 4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)methyl]phenyl]-benzenesulfonamide::4-cyano-N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzene-1-sulfonamide::U-103,017

SMILES: Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1

InChI Key: InChIKey=VCYQENLVFRTJIC-VWLOTQADSA-N

Data: 4 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 767   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM767 (4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...) Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r| Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.800	-12.3	n/a	n/a	n/a	n/a	n/a	5.0	22
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 38: 4968-71 (1995) Article DOI: 10.1021/jm00026a002 BindingDB Entry DOI: 10.7270/Q2ZP449D
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM767 (4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...) Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r| Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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 40: 1149-64 (1997) Article DOI: 10.1021/jm960441m BindingDB Entry DOI: 10.7270/Q2736P28
					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM767 (4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...) Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r| Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease.				Bioorg Med Chem Lett 7: 399-402 (1997) Article DOI: 10.1016/S0960-894X(97)00031-0 BindingDB Entry DOI: 10.7270/Q21R6QH6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM767 (4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...) Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r| Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2K64H7T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM767 (4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...) Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r| Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2K64H7T
					More data for this Ligand-Target Pair				3D Structure (crystal)