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PARP/BRD4 inhibitor III-16

E3L061810
Internal ID: BDB061810
Activity data available Local docking-ready structure
Dock with P09874 Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB061810/BDB061810.sdf
Basic Properties
Compound ID
E3L061810
Internal ID
BDB061810
Molecular formula
C30H34N8O3
Molecular weight
554.655000
Exact mass
554.275387
XLogP
4.3993
TPSA
133.5700
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
HDFQNQPMGAHQTL-OAQYLSRUSA-N
SMILES
CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
Aliases
BDBM50586865 (preferred) PARP/BRD4 inhibitor III-16 (source_name) BDBM50586865 (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:BDBM50586865 medium
; target=Poly [ADP-ribose] polymerase 1
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50586865 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586865 Open - 10.1021/acs.jmedchem.1c01535 PMID: 34813314
PubChem CID166633451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061810/BDB061810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061810/BDB061810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061810/BDB061810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061810/BDB061810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061810/BDB061810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50586865 IC50 59400 nM Low DOI: 10.1021/acs.jmedchem.1c01535
PMID: 34813314 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586865 IC50 13 nM High DOI: 10.1021/acs.jmedchem.1c01535
PMID: 34813314 		1