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BDBM694611

E3L034536
Internal ID: BDB034536
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034536/BDB034536.sdf
Basic Properties
Compound ID
E3L034536
Internal ID
BDB034536
Molecular formula
C27H29F6N7O3
Molecular weight
613.563000
Exact mass
613.223607
XLogP
3.4580
TPSA
103.2600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 816.00000000 nM
1 activity record(s) imported
InChIKey
LBCRVQOCKRRJPU-SAMMEDMISA-N
SMILES
O=C1NN=C(N2C[C@H](Oc3ccccc3)C[C@H]2CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1C(F)(F)F
Aliases
BDBM694611 (preferred) 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-phenoxypyrrolidin-1-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyridazin-6-one (source_name) BDBM694611 (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:BDBM694611 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM694611 Open - 10.7270/Q2N01BWP
PubChem CID172637795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C(N2C[C@H](Oc3ccccc3)C[C@H]2CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034536/BDB034536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034536/BDB034536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034536/BDB034536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034536/BDB034536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034536/BDB034536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM694611 IC50 816 nM Moderate DOI: 10.7270/Q2N01BWP 1