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BDBM321437

E3L014298
Internal ID: BDB014298
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/BDB014298/BDB014298.sdf
Basic Properties
Compound ID
E3L014298
Internal ID
BDB014298
Molecular formula
C23H28N2O4
Molecular weight
396.487000
Exact mass
396.204907
XLogP
4.1257
TPSA
76.4800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
Kd > 10000.00000000 nM
5 activity record(s) imported
InChIKey
QVMOJFHRHLLSOT-BQYQJAHWSA-N
SMILES
C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O
Aliases
BDBM321437 (preferred) 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2,5-dimethoxyphenyl]-2-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (source_name) BDBM321437 (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:BDBM321437 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM321437 medium
; target=Histone acetyltransferase p300
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM321437 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM321437 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM321437 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM321437 Open - 10.7270/Q2TF02MF PMID: 28606761
PubChem CID121335274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014298/BDB014298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014298/BDB014298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014298/BDB014298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014298/BDB014298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014298/BDB014298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM321437 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM321437 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM321437 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM321437 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM321437 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1