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BDBM92505 4-Cholesten-3-one::Steroid scaffold, 14

SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Key: InChIKey=NYOXRYYXRWJDKP-GYKMGIIDSA-N

Data: 1 IC50  2 Kd

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 92505   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 125 (CYP125)


(Mycobacterium tuberculosis)
BDBM92505
PNG
(4-Cholesten-3-one | Steroid scaffold, 14)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |t:15|
Show InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/an/a 1.20E+3n/an/an/an/an/a



Manchester Interdisciplinary Biocentre



Assay Description
Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ghrelin O-acyltransferase (GOAT)


(Homo sapiens (Human))
BDBM92505
PNG
(4-Cholesten-3-one | Steroid scaffold, 14)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |t:15|
Show InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 142 (CYP142)


(Mycobacterium tuberculosis)
BDBM92505
PNG
(4-Cholesten-3-one | Steroid scaffold, 14)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |t:15|
Show InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 360n/an/an/an/an/a



Manchester Interdisciplinary Biocentre



Assay Description
Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...


Citation and Details
More data for this
Ligand-Target Pair