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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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Ki
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null
SMILES:
Cc1cnn(c1)C(=O)c1ccc(Br)s1
InChI Key:
InChIKey=PUGDJGPKOBKDIP-UHFFFAOYSA-N
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 = 50420473
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Caspase-3
(Homo sapiens (Human))
BDBM50420473
(CHEMBL2086888)
Show SMILES
Cc1cnn(c1)C(=O)c1ccc(Br)s1
Show InChI
InChI=1S/C9H7BrN2OS/c1-6-4-11-12(5-6)9(13)7-2-3-8(10)14-7/h2-5H,1H3
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
Evotec (UK) Ltd.
Curated by
ChEMBL
Assay Description
Inhibition of caspase3
J Med Chem
55:
1021
-
46
(2012)
Article DOI:
10.1021/jm201310y
BindingDB Entry DOI:
10.7270/Q2CN7560
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2
(Homo sapiens (Human))
BDBM50420473
(CHEMBL2086888)
Show SMILES
Cc1cnn(c1)C(=O)c1ccc(Br)s1
Show InChI
InChI=1S/C9H7BrN2OS/c1-6-4-11-12(5-6)9(13)7-2-3-8(10)14-7/h2-5H,1H3
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
8.90E+3
n/a
n/a
n/a
n/a
n/a
n/a
Evotec (UK) Ltd.
Curated by
ChEMBL
Assay Description
Inhibition of human recombinant TG2 by fluorescent transamidation assay
J Med Chem
55:
1021
-
46
(2012)
Article DOI:
10.1021/jm201310y
BindingDB Entry DOI:
10.7270/Q2CN7560
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase E
(Homo sapiens (Human))
BDBM50420473
(CHEMBL2086888)
Show SMILES
Cc1cnn(c1)C(=O)c1ccc(Br)s1
Show InChI
InChI=1S/C9H7BrN2OS/c1-6-4-11-12(5-6)9(13)7-2-3-8(10)14-7/h2-5H,1H3
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>8.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
Evotec (UK) Ltd.
Curated by
ChEMBL
Assay Description
Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
J Med Chem
55:
1021
-
46
(2012)
Article DOI:
10.1021/jm201310y
BindingDB Entry DOI:
10.7270/Q2CN7560
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase K
(Homo sapiens (Human))
BDBM50420473
(CHEMBL2086888)
Show SMILES
Cc1cnn(c1)C(=O)c1ccc(Br)s1
Show InChI
InChI=1S/C9H7BrN2OS/c1-6-4-11-12(5-6)9(13)7-2-3-8(10)14-7/h2-5H,1H3
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.10E+4
n/a
n/a
n/a
n/a
n/a
n/a
Evotec (UK) Ltd.
Curated by
ChEMBL
Assay Description
Inhibition of human recombinant TG1 by fluorescent transamidation assay
J Med Chem
55:
1021
-
46
(2012)
Article DOI:
10.1021/jm201310y
BindingDB Entry DOI:
10.7270/Q2CN7560
More data for this
Ligand-Target Pair
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