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BDBM50324922 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide::(S)-3-(2-amino-5-chloro-1H-benzo[d]imidazol-1-yl)-N-(cyclohexylmethyl)pentanamide::CHEMBL1222240

SMILES: CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc12

InChI Key: InChIKey=UKACQFCXAAAWAE-HNNXBMFYSA-N

Data: 5 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 5 hits for monomerid = 50324922   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50324922
PNG
((3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(...)
Show SMILES CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc12
Show InChI InChI=1S/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/m0/s1
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PDB
Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay


Bioorg Med Chem Lett 20: 5329-33 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50324922
PNG
((3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(...)
Show SMILES CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc12
Show InChI InChI=1S/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/m0/s1
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PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Bioorg Med Chem Lett 20: 5329-33 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50324922
PNG
((3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(...)
Show SMILES CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc12
Show InChI InChI=1S/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/m0/s1
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PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


Bioorg Med Chem Lett 20: 5329-33 (2010)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50324922
PNG
((3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(...)
Show SMILES CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc12
Show InChI InChI=1S/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/m0/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 20: 5329-33 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50324922
PNG
((3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(...)
Show SMILES CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc12
Show InChI InChI=1S/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/m0/s1
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5329-33 (2010)

More data for this
Ligand-Target Pair