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BDBM50615276

E3L063228
Internal ID: BDB063228
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/BDB063228/BDB063228.sdf
Basic Properties
Compound ID
E3L063228
Internal ID
BDB063228
Molecular formula
C22H23N3O3
Molecular weight
377.444000
Exact mass
377.173942
XLogP
3.0451
TPSA
67.3300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Kd > 10000.00000000 nM
5 activity record(s) imported
InChIKey
JGOZUFGBTSAWEI-NSCUHMNNSA-N
SMILES
C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
Aliases
BDBM50615276 (preferred) 6-[(E)-but-2-enyl]-4-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (source_name) BDBM50615276 (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:BDBM50615276 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615276 medium
; target=Histone acetyltransferase p300
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615276 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615276 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615276 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615276 Open - 10.7270/Q2TF02MF PMID: 28606761
PubChem CID121335206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063228/BDB063228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063228/BDB063228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063228/BDB063228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063228/BDB063228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063228/BDB063228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50615276 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50615276 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50615276 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50615276 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50615276 Kd 26000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1