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BDBM50539801

E3L059873
Internal ID: BDB059873
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/BDB059873/BDB059873.sdf
Basic Properties
Compound ID
E3L059873
Internal ID
BDB059873
Molecular formula
C30H28N6O3S
Molecular weight
552.660000
Exact mass
552.194360
XLogP
4.8517
TPSA
114.6700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
Kd < 1.00000000 nM
6 activity record(s) imported
InChIKey
LMLIBNUOIWAJFC-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
Aliases
BDBM50539801 (preferred) N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide (source_name) BDBM50539801 (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:BDBM50539801 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539801 medium
; target=Histone acetyltransferase p300
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539801 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539801 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539801 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539801 Open - 10.1021/acs.jmedchem.0c00456 PMID: 32453591
PubChem CID146036007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059873/BDB059873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059873/BDB059873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059873/BDB059873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059873/BDB059873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059873/BDB059873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50539801 Kd <1 nM Very high DOI: 10.1021/acs.jmedchem.0c00456
PMID: 32453591 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50539801 Kd <1 nM Very high DOI: 10.1021/acs.jmedchem.0c00456
PMID: 32453591 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50539801 Kd 37 nM High DOI: 10.1021/acs.jmedchem.0c00456
PMID: 32453591 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50539801 Kd <1 nM Very high DOI: 10.1021/acs.jmedchem.0c00456
PMID: 32453591 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50539801 Kd <1 nM Very high DOI: 10.1021/acs.jmedchem.0c00456
PMID: 32453591 		2 source records