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PubMed code 1588550

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50006111
PNG
((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
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 0.0680n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50006110
PNG
((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
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 9.10n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50251742
PNG
((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
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
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 28n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50006117
PNG
((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
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 50n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50006114
PNG
((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
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 430n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50006113
PNG
((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
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 750n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)		BDBM21641
PNG
(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)
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 1.80E+3n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50006115
PNG
((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
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 2.30E+3n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50006116
PNG
((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
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 9.00E+3n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50006112
PNG
(((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
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 2.13E+4n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%