Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 3966   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
HIV-1 protease (Human immunodeficiency virus)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
State University of New York					Assay Description Enzyme inhibition assay for silanediols, carbinols, and indinavir using assay system C.				Chem Biol 8: 1161-6 (2001) Article DOI: 10.1016/S1074-5521(01)00079-5 BindingDB Entry DOI: 10.7270/Q20V8B63
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM40773 (Silanediol, 17b) Show SMILES OC1Cc2ccccc2C1NC(=O)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)NC1C(O)Cc2ccccc12 |r| Show InChI InChI=1S/C38H42N2O6Si/c41-33-21-27-15-7-9-17-31(27)35(33)39-37(43)29(19-25-11-3-1-4-12-25)23-47(45,46)24-30(20-26-13-5-2-6-14-26)38(44)40-36-32-18-10-8-16-28(32)22-34(36)42/h1-18,29-30,33-36,41-42,45-46H,19-24H2,(H,39,43)(H,40,44)/t29-,30-,33?,34?,35?,36?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
State University of New York					Assay Description Enzyme inhibition assay for silanediols, carbinols, and indinavir using assay system C.				Chem Biol 8: 1161-6 (2001) Article DOI: 10.1016/S1074-5521(01)00079-5 BindingDB Entry DOI: 10.7270/Q20V8B63
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM40774 (Carbinol, 18b) Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)NC1C(O)Cc2ccccc12)C[C@@H](Cc1ccccc1)C(=O)NC1C(O)Cc2ccccc12 |r| Show InChI InChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,31?,34?,35?,36?,37?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
State University of New York					Assay Description Enzyme inhibition assay for silanediols, carbinols, and indinavir using assay system C.				Chem Biol 8: 1161-6 (2001) Article DOI: 10.1016/S1074-5521(01)00079-5 BindingDB Entry DOI: 10.7270/Q20V8B63
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM40775 (Carbinol, 18a) Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C35H38N2O3/c38-33(23-31(21-27-13-5-1-6-14-27)34(39)36-25-29-17-9-3-10-18-29)24-32(22-28-15-7-2-8-16-28)35(40)37-26-30-19-11-4-12-20-30/h1-20,31-33,38H,21-26H2,(H,36,39)(H,37,40)/t31-,32-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
State University of New York					Assay Description Enzyme inhibition assay for silanediols, carbinols, and indinavir using assay system C.				Chem Biol 8: 1161-6 (2001) Article DOI: 10.1016/S1074-5521(01)00079-5 BindingDB Entry DOI: 10.7270/Q20V8B63
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM40772 (Silanediol, 17a) Show SMILES O[Si](O)(C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C34H38N2O4Si/c37-33(35-23-29-17-9-3-10-18-29)31(21-27-13-5-1-6-14-27)25-41(39,40)26-32(22-28-15-7-2-8-16-28)34(38)36-24-30-19-11-4-12-20-30/h1-20,31-32,39-40H,21-26H2,(H,35,37)(H,36,38)/t31-,32-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
State University of New York					Assay Description Enzyme inhibition assay for silanediols, carbinols, and indinavir using assay system C.				Chem Biol 8: 1161-6 (2001) Article DOI: 10.1016/S1074-5521(01)00079-5 BindingDB Entry DOI: 10.7270/Q20V8B63
					More data for this Ligand-Target Pair