BDBM50489369 CHEMBL1232930::GRL-0519

SMILES: [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1

InChI Key: InChIKey=QWMNYFXRFHGYGS-DDGGWZRMSA-N

Data: 7 KI

PDB links: 9 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50489369   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50489369 (CHEMBL1232930 | GRL-0519) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12 Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar	PC cid PC sid PDB UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV-1 wildtype protease using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition mea...				J Med Chem 56: 1074-83 (2013) Article DOI: 10.1021/jm301519z BindingDB Entry DOI: 10.7270/Q2542RH4
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM50489369 (CHEMBL1232930 | GRL-0519) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12 Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease R8Q mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition m...				J Med Chem 56: 1074-83 (2013) Article DOI: 10.1021/jm301519z BindingDB Entry DOI: 10.7270/Q2542RH4
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM50489369 (CHEMBL1232930 | GRL-0519) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12 Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease V82A mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...				J Med Chem 56: 1074-83 (2013) Article DOI: 10.1021/jm301519z BindingDB Entry DOI: 10.7270/Q2542RH4
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM50489369 (CHEMBL1232930 | GRL-0519) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12 Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease I54M mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...				J Med Chem 56: 1074-83 (2013) Article DOI: 10.1021/jm301519z BindingDB Entry DOI: 10.7270/Q2542RH4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50489369 (CHEMBL1232930 | GRL-0519) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12 Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar	PC cid PC sid PDB UniChem	Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 56: 6792-802 (2013) Article DOI: 10.1021/jm400768f BindingDB Entry DOI: 10.7270/Q2K07764
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM50489369 (CHEMBL1232930 | GRL-0519) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12 Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease D30N mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...				J Med Chem 56: 1074-83 (2013) Article DOI: 10.1021/jm301519z BindingDB Entry DOI: 10.7270/Q2542RH4
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM50489369 (CHEMBL1232930 | GRL-0519) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12 Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease I50V mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...				J Med Chem 56: 1074-83 (2013) Article DOI: 10.1021/jm301519z BindingDB Entry DOI: 10.7270/Q2542RH4
					More data for this Ligand-Target Pair				3D Structure (crystal)