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BDBM50128072 (4-{2-[(Allyl-cyclopropyl-amino)-methyl]-cyclopropylmethoxy}-phenyl)-(4-bromo-phenyl)-methanone::CHEMBL293005::N-allyl-N-(((1S,2S)-2-((4-(4-bromobenzoyl)phenoxy)methyl)cyclopropyl)methyl)cyclopropanaminium::{4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE

SMILES: Brc1ccc(cc1)C(=O)c1ccc(OC[C@H]2C[C@@H]2CN(CC=C)C2CC2)cc1

InChI Key: InChIKey=ICPGWJRDLWZVKA-WOJBJXKFSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 50128072   
Target/Host
(Institution)
LigandTarget/Host
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
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128072
PNG
((4-{2-[(Allyl-cyclopropyl-amino)-methyl]-cycloprop...)
Show SMILES Brc1ccc(cc1)C(=O)c1ccc(OC[C@H]2C[C@@H]2CN(CC=C)C2CC2)cc1
Show InChI InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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PC sid
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Similars

MMDB
PDB
Article
PubMed
n/an/a 59n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lanosterol synthase


(Homo sapiens)
BDBM50128072
PNG
((4-{2-[(Allyl-cyclopropyl-amino)-methyl]-cycloprop...)
Show SMILES Brc1ccc(cc1)C(=O)c1ccc(OC[C@H]2C[C@@H]2CN(CC=C)C2CC2)cc1
Show InChI InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
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Article
PubMed
n/an/a 6.46n/an/an/an/an/an/a



CASMedChem Laboratory

Curated by ChEMBL


Assay Description
Inhibition of oxidosqualene cyclase


Eur J Med Chem 43: 1462-8 (2008)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50128072
PNG
((4-{2-[(Allyl-cyclopropyl-amino)-methyl]-cycloprop...)
Show SMILES Brc1ccc(cc1)C(=O)c1ccc(OC[C@H]2C[C@@H]2CN(CC=C)C2CC2)cc1
Show InChI InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
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n/an/a 224n/an/an/an/an/an/a



Universit£ di Torino

Curated by ChEMBL


Assay Description
Inhibition of oxidosqualene cyclase


J Med Chem 50: 5039-42 (2007)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50128072
PNG
((4-{2-[(Allyl-cyclopropyl-amino)-methyl]-cycloprop...)
Show SMILES Brc1ccc(cc1)C(=O)c1ccc(OC[C@H]2C[C@@H]2CN(CC=C)C2CC2)cc1
Show InChI InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
PDB
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Article
PubMed
n/an/a 223n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)

More data for this
Ligand-Target Pair