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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 505.0
BDBM279785

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM279785
PNG
(US10035804, Example 56)
Show SMILES Cn1cc(cn1)C(=O)N1CCC2(CN(C2)c2cncc(c2)N2C(=O)c3ccc(Cl)cc3C2(C)C)CC1
Show InChI InChI=1S/C27H29ClN6O2/c1-26(2)23-10-19(28)4-5-22(23)25(36)34(26)21-11-20(13-29-14-21)33-16-27(17-33)6-8-32(9-7-27)24(35)18-12-30-31(3)15-18/h4-5,10-15H,6-9,16-17H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 18.8n/an/an/an/a



Hoffman-La Roche Inc.

US Patent


Assay Description
Herein we identified the use of the G-402 cell line as a host cell to ectopically express (transiently or stably) enzymes of the CYP11 family. Specif...


US Patent US10035804 (2018)


BindingDB Entry DOI: 10.7270/Q2GT5Q6H
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))
BDBM279785
PNG
(US10035804, Example 56)
Show SMILES Cn1cc(cn1)C(=O)N1CCC2(CN(C2)c2cncc(c2)N2C(=O)c3ccc(Cl)cc3C2(C)C)CC1
Show InChI InChI=1S/C27H29ClN6O2/c1-26(2)23-10-19(28)4-5-22(23)25(36)34(26)21-11-20(13-29-14-21)33-16-27(17-33)6-8-32(9-7-27)24(35)18-12-30-31(3)15-18/h4-5,10-15H,6-9,16-17H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 0.00300n/an/an/an/a



Hoffman-La Roche Inc.

US Patent


Assay Description
Herein we identified the use of the G-402 cell line as a host cell to ectopically express (transiently or stably) enzymes of the CYP11 family. Specif...


US Patent US10035804 (2018)


BindingDB Entry DOI: 10.7270/Q2GT5Q6H
More data for this
Ligand-Target Pair