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BDBM207623

E3L008476
Internal ID: BDB008476
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008476/BDB008476.sdf
Basic Properties
Compound ID
E3L008476
Internal ID
BDB008476
Molecular formula
C16H16N4O
Molecular weight
280.331000
Exact mass
280.132411
XLogP
1.9400
TPSA
60.4900
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
EC50 unknown 0.60000000 nM
5 activity record(s) imported
InChIKey
YDYWCKXGGCVENO-MRXNPFEDSA-N
SMILES
C[C@]12CCCN1CC1=NNC(=O)c3cccc4[nH]c2c1c34
Aliases
BDBM207623 (preferred) (R)-10A-Methyl-5,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta[def]cyclopenta[a]fluoren-4(7H)-one (source_name) BDBM207623 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM207623 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207623 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]12CCCN1CC1=NNC(=O)c3cccc4[nH]c2c1c34 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008476/BDB008476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008476/BDB008476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008476/BDB008476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008476/BDB008476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008476/BDB008476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207623 IC50 1100 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207623 IC50 8.2 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207623 IC50 1.1 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207623 IC50 1100 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207623 EC50 0.6 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1