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BDBM213899 BDBM214226::US9283222, Table 3, Compound 6

SMILES: COc1ccc(cc1)C(=O)CCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCCc23)ccc1F

InChI Key: InChIKey=BQDKGYHLBBLGAK-UHFFFAOYSA-N

Data: 2 KI

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 2 hits for monomerid = 213899   
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
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM213899
PNG
(BDBM214226 | US9283222, Table 3, Compound 6)
Show SMILES COc1ccc(cc1)C(=O)CCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCCc23)ccc1F
Show InChI InChI=1S/C26H26FN3O4/c1-34-18-9-7-17(8-10-18)24(31)12-13-25(32)28-23-15-16(6-11-21(23)27)14-22-19-4-2-3-5-20(19)26(33)30-29-22/h6-11,15H,2-5,12-14H2,1H3,(H,28,32)(H,30,33)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.700n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM213899
PNG
(BDBM214226 | US9283222, Table 3, Compound 6)
Show SMILES COc1ccc(cc1)C(=O)CCC(=O)Nc1cc(Cc2n[nH]c(=O)c3CCCCc23)ccc1F
Show InChI InChI=1S/C26H26FN3O4/c1-34-18-9-7-17(8-10-18)24(31)12-13-25(32)28-23-15-16(6-11-21(23)27)14-22-19-4-2-3-5-20(19)26(33)30-29-22/h6-11,15H,2-5,12-14H2,1H3,(H,28,32)(H,30,33)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.700n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


Citation and Details
More data for this
Ligand-Target Pair