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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Steroid Delta-isomerase' AND taxid = 303   
Target
(Institution)
LigandTarget
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
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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Article
PubMed
n/an/an/a 1.60E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by surface plasmon resonance analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50427551
PNG
(CHEMBL1499599)
Show SMILES Cc1nnc2ccc(nn12)N1CCCC1
Show InChI InChI=1S/C10H13N5/c1-8-11-12-9-4-5-10(13-15(8)9)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3
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PubMed
n/an/an/a 2.20E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50427552
PNG
(CHEMBL382602)
Show SMILES Cn1cc(C(N)=O)c2ccccc12
Show InChI InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)
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PubMed
n/an/an/a 6.30E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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Article
PubMed
n/an/an/a 1.60E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50427553
PNG
(CHEMBL1338939)
Show SMILES NC(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
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PubMed
n/an/an/a 4.60E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50427554
PNG
(3-(3-(Trifluoromethyl)Phenyl)Acrylamide | CHEMBL10...)
Show SMILES NC(=O)\C=C\c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)/b5-4+
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PubMed
n/an/an/a 5.00E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50292538
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21
Show InChI InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1
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Article
PubMed
n/an/an/a 1.80E+5n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair