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BDBM321424

E3L014297
Internal ID: BDB014297
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/BDB014297/BDB014297.sdf
Basic Properties
Compound ID
E3L014297
Internal ID
BDB014297
Molecular formula
C25H29N3O5
Molecular weight
451.523000
Exact mass
451.210721
XLogP
3.3707
TPSA
85.7900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Kd > 10000.00000000 nM
5 activity record(s) imported
InChIKey
FWTDDBIMDSVPTR-AATRIKPKSA-N
SMILES
C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
Aliases
BDBM321424 (preferred) BDBM321424 (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:BDBM321424 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM321424 medium
; target=Histone acetyltransferase p300
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM321424 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM321424 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM321424 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM321424 Open - 10.7270/Q2TF02MF PMID: 28606761
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(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014297/BDB014297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014297/BDB014297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014297/BDB014297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014297/BDB014297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014297/BDB014297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM321424 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM321424 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM321424 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM321424 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM321424 Kd >10000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1