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BDBM50378795 CHEMBL1215473

SMILES: Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1

InChI Key: InChIKey=GGFPYJPCWQIIKE-UHFFFAOYSA-N

Data: 5 IC50  1 Kd

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 6 hits for monomerid = 50378795   
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
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50378795
PNG
(CHEMBL1215473)
Show SMILES Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of acidic mammalian chitinase after 60 mins


J Med Chem 53: 6122-8 (2010)


Article DOI: 10.1021/jm100533p
BindingDB Entry DOI: 10.7270/Q22N538H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50378795
PNG
(CHEMBL1215473)
Show SMILES Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 1.69E+3n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated-acidic mammalian chitinase


J Med Chem 53: 6122-8 (2010)


Article DOI: 10.1021/jm100533p
BindingDB Entry DOI: 10.7270/Q22N538H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase 1


(Homo sapiens (Human))
BDBM50378795
PNG
(CHEMBL1215473)
Show SMILES Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 6.76E+3n/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\...


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50378795
PNG
(CHEMBL1215473)
Show SMILES Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 5.45E+3n/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-bet...


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase


(Mus musculus)
BDBM50378795
PNG
(CHEMBL1215473)
Show SMILES Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-bet...


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Mus musculus)
BDBM50378795
PNG
(CHEMBL1215473)
Show SMILES Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.98E+4n/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\...


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
More data for this
Ligand-Target Pair