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BDBM50582622

E3L061426
Internal ID: BDB061426
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061426/BDB061426.sdf
Basic Properties
Compound ID
E3L061426
Internal ID
BDB061426
Molecular formula
C79H91ClF2N16O12S
Molecular weight
1562.213000
Exact mass
1560.637967
XLogP
9.0556
TPSA
352.4100
HBA / HBD
20 / 7
Rotatable bonds
35
Heavy atoms / rings
111 / 11
Activity summary
Kd unknown 12080.00000000 nM
1 activity record(s) imported
InChIKey
VCVPMJJSSIKMNU-WVLWANPTSA-N
SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NC(COCc1cn(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nn1)C(=O)NCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50582622 (preferred) BDBM50582622 (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:BDBM50582622 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582622 Open - 10.1021/acs.jmedchem.1c00649 PMID: 34038131
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NC(COCc1cn(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nn1)C(=O)NCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061426/BDB061426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061426/BDB061426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061426/BDB061426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061426/BDB061426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061426/BDB061426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50582622 Kd 12080 nM Low DOI: 10.1021/acs.jmedchem.1c00649
PMID: 34038131 		1