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Pelabresib Anhydrous

E3L058417
Internal ID: BDB058417
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058417/BDB058417.sdf
Basic Properties
Compound ID
E3L058417
Internal ID
BDB058417
Molecular formula
C20H16ClN3O2
Molecular weight
365.820000
Exact mass
365.093104
XLogP
4.0709
TPSA
81.4800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 20000.00000000 nM
6 activity record(s) imported
InChIKey
GCWIQUVXWZWCLE-INIZCTEOSA-N
SMILES
Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
Aliases
BDBM50510872 (preferred) Pelabresib Anhydrous (source_name) BDBM50510872 (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:BDBM50510872 medium
; target=Transcription intermediary factor 1-alpha
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50510872 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50510872 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50510872 Open - 10.7270/Q2JS9VQP PMID: 26815195
PubChem CID57389999 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058417/BDB058417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058417/BDB058417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058417/BDB058417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058417/BDB058417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058417/BDB058417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50510872 IC50 >20000 nM Low DOI: 10.7270/Q2JS9VQP
PMID: 26815195 		2 source records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50510872 IC50 >20000 nM Low DOI: 10.7270/Q2JS9VQP
PMID: 26815195 		2 source records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50510872 IC50 >20000 nM Low DOI: 10.7270/Q2JS9VQP
PMID: 26815195 		2 source records