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BDBM761251

E3L040594
Internal ID: BDB040594
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040594/BDB040594.sdf
Basic Properties
Compound ID
E3L040594
Internal ID
BDB040594
Molecular formula
C21H21Cl2FN4O3
Molecular weight
467.328000
Exact mass
466.097474
XLogP
3.2872
TPSA
101.0500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
EC50 > 1000.00000000 nM
4 activity record(s) imported
InChIKey
FJRYVLWLBRQAID-OAQYLSRUSA-N
SMILES
Cc1cnc(C(C)(C)C(=O)NCc2cc(Cl)c([C@]3(F)CCC(=O)NC3=O)c(Cl)c2)nc1
Aliases
BDBM761251 (preferred) N-[[3,5-dichloro-4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]methyl]-2-methyl-2-(5-methylpyrimidin-2-yl)propanamide (source_name) BDBM761251 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761251 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761251 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761251 Open - 10.7270/Q2V129KT
PubChem CID176846919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(C(C)(C)C(=O)NCc2cc(Cl)c([C@]3(F)CCC(=O)NC3=O)c(Cl)c2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040594/BDB040594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040594/BDB040594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040594/BDB040594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040594/BDB040594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040594/BDB040594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761251 EC50 >1000 nM Moderate DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761251 EC50 10000 nM Low DOI: 10.7270/Q2V129KT 2 source records