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BDBM50446538 CHEMBL3110117::US9505749, 97

SMILES: O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1

InChI Key: InChIKey=IOMJPRIMVDNEHH-IYARVYRRNA-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 = 50446538   
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
Tankyrase-1


(Homo sapiens (Human))
BDBM50446538
PNG
(CHEMBL3110117 | US9505749, 97)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1
Show InChI InChI=1/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)/t17-,18-
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 0.109n/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50446538
PNG
(CHEMBL3110117 | US9505749, 97)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1
Show InChI InChI=1/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)/t17-,18-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 2.45E+3n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin)


J Med Chem 56: 10003-15 (2013)


Article DOI: 10.1021/jm401317z
BindingDB Entry DOI: 10.7270/Q2S46TF5
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50446538
PNG
(CHEMBL3110117 | US9505749, 97)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1
Show InChI InChI=1/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)/t17-,18-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 2.45E+3n/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM50446538
PNG
(CHEMBL3110117 | US9505749, 97)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1
Show InChI InChI=1/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)/t17-,18-
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 4.10n/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)