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BDBM50455480

E3L056931
Internal ID: BDB056931
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/BDB056931/BDB056931.sdf
Basic Properties
Compound ID
E3L056931
Internal ID
BDB056931
Molecular formula
C26H31N3O2
Molecular weight
417.553000
Exact mass
417.241627
XLogP
3.7073
TPSA
55.8100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
Kd < 30200.00000000 nM
5 activity record(s) imported
InChIKey
ARWMKZDWGIOCEU-AREMUKBSSA-N
SMILES
CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
Aliases
BDBM50455480 (preferred) (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone (source_name) BDBM50455480 (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:BDBM50455480 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50455480 medium
; target=Histone acetyltransferase p300
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50455480 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50455480 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50455480 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455480 Open - 10.1021/acs.jmedchem.7b01666 PMID: 29656650
PubChem CID137321204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056931/BDB056931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056931/BDB056931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056931/BDB056931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056931/BDB056931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056931/BDB056931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50455480 Kd <30200 nM Uncertain DOI: 10.1021/acs.jmedchem.7b01666
PMID: 29656650 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50455480 Kd <30200 nM Uncertain DOI: 10.1021/acs.jmedchem.7b01666
PMID: 29656650 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50455480 Kd <30200 nM Uncertain DOI: 10.1021/acs.jmedchem.7b01666
PMID: 29656650 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50455480 Kd <30200 nM Uncertain DOI: 10.1021/acs.jmedchem.7b01666
PMID: 29656650 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50455480 Kd <30200 nM Uncertain DOI: 10.1021/acs.jmedchem.7b01666
PMID: 29656650 		1