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BDBM249277

E3L012045
Internal ID: BDB012045
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q09472 Dock with Q12830 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB012045/BDB012045.sdf
Basic Properties
Compound ID
E3L012045
Internal ID
BDB012045
Molecular formula
C25H22N4O
Molecular weight
394.478000
Exact mass
394.179361
XLogP
6.2358
TPSA
67.6000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
Kd unknown 170.00000000 nM
6 activity record(s) imported
InChIKey
KHQQNXFBTALTQF-UHFFFAOYSA-N
SMILES
Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
Aliases
BDBM249277 (preferred) 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole (source_name) BDBM249277 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM249277 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM249277 medium
; target=Histone acetyltransferase p300
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM249277 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM249277 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM249277 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM249277 Open - 10.1016/j.bmc.2018.11.020 PMID: 30606676
PubChem CID86301666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012045/BDB012045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012045/BDB012045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012045/BDB012045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012045/BDB012045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012045/BDB012045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM249277 Kd 170 nM Moderate DOI: 10.1016/j.bmc.2018.11.020
PMID: 30606676 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM249277 Kd >10000 nM Low DOI: 10.1016/j.bmc.2018.11.020
PMID: 30606676 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM249277 Kd 220 nM Moderate DOI: 10.1016/j.bmc.2018.11.020
PMID: 30606676 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM249277 Kd >10000 nM Low DOI: 10.1016/j.bmc.2018.11.020
PMID: 30606676 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM249277 Kd 4100 nM Low DOI: 10.1016/j.bmc.2018.11.020
PMID: 30606676 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM249277 Kd 6900 nM Low DOI: 10.1016/j.bmc.2018.11.020
PMID: 30606676 		1