Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50035996   

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
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006111 ((ZFPLA) 2-[2-(2-Benzyloxycarbonylamino-3-phenyl-pr...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccccc1)P(O)(O)=O)C(=O)N[C@@H](C)C(O)=O Show InChI InChI=1S/C26H34N3O9P/c1-17(2)14-21(23(30)27-18(3)25(32)33)28-24(31)22(15-19-10-6-4-7-11-19)29(39(35,36)37)26(34)38-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,27,30)(H,28,31)(H,32,33)(H2,35,36,37)/t18-,21-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006110 ((ZGPLA) 2-[2-(2-Benzyloxycarbonylamino-acetylamino...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)OCc1ccccc1)P(O)(O)=O)C(O)=O Show InChI InChI=1S/C22H34N3O9P/c1-14(2)10-17(20(27)24-18(21(28)29)11-15(3)4)23-19(26)12-25(35(31,32)33)22(30)34-13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)(H2,31,32,33)/t17-,18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50251742 ((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro...) Show SMILES CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006117 ((CLT) 2-{1-[1-Carboxy-2-(1H-indol-3-yl)-ethylcarba...) Show SMILES CC(C)C[C@H](NC(CCCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C28H35N3O5/c1-18(2)15-24(30-23(27(33)34)14-8-11-19-9-4-3-5-10-19)26(32)31-25(28(35)36)16-20-17-29-22-13-7-6-12-21(20)22/h3-7,9-10,12-13,17-18,23-25,29-30H,8,11,14-16H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t23?,24-,25-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006114 ((HONH-BAGN) N-(1-{[(4-Nitro-phenylcarbamoyl)-methy...) Show SMILES C[C@H](NC(=O)CC(=O)Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C21H22N4O6/c1-14(23-19(27)12-18(26)11-15-5-3-2-4-6-15)21(29)22-13-20(28)24-16-7-9-17(10-8-16)25(30)31/h2-10,14H,11-13H2,1H3,(H,22,29)(H,23,27)(H,24,28)/t14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006113 ((BAG)2-Benzyl-N-[1-(carbamoylmethyl-carbamoyl)-eth...) Show SMILES C[C@H](NC(=O)C(CS)Cc1ccccc1)C(=O)NCC(N)=O Show InChI InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM21641 (2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...) Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1 Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006115 ((R)-RETRO-THIORPHAN | (RETRO)N-(1-Mercaptomethyl-2...) Show SMILES OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1 Show InChI InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006116 ((ZGP(O)LL)Cbz-Glyp-(O)-L-Leu-L-Leu | CHEMBL48051) Show SMILES CC(C)C[C@H](NOC(=O)CN(C(=O)OCc1ccccc1)P(O)(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O Show InChI InChI=1S/C22H34N3O10P/c1-14(2)10-17(20(27)23-18(21(28)29)11-15(3)4)24-35-19(26)12-25(36(31,32)33)22(30)34-13-16-8-6-5-7-9-16/h5-9,14-15,17-18,24H,10-13H2,1-4H3,(H,23,27)(H,28,29)(H2,31,32,33)/t17-,18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006112 (((S)-1-Carbamoyl-3-methyl-butyl)-phosphoramidic ac...) Show SMILES CC(C)C[C@H](NP(O)(O)=O)C(N)=O Show InChI InChI=1S/C6H15N2O4P/c1-4(2)3-5(6(7)9)8-13(10,11)12/h4-5H,3H2,1-2H3,(H2,7,9)(H3,8,10,11,12)/t5-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB PubMed	2.13E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair				3D Structure (crystal)