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BDBM761092

E3L040436
Internal ID: BDB040436
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040436/BDB040436.sdf
Basic Properties
Compound ID
E3L040436
Internal ID
BDB040436
Molecular formula
C23H22Cl2N4O3
Molecular weight
473.360000
Exact mass
472.106896
XLogP
3.9839
TPSA
103.9500
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 60.00000000 nM
4 activity record(s) imported
InChIKey
XVNYDKZECSDMID-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc2[nH]ncc2c1
Aliases
BDBM761092 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(1H-indazol-5-yl)-2-methylpropanamide (source_name) BDBM761092 (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:BDBM761092 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761092 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761092 Open - 10.7270/Q2V129KT
PubChem CID176157459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc2[nH]ncc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040436/BDB040436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040436/BDB040436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040436/BDB040436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040436/BDB040436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040436/BDB040436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761092 EC50 60 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761092 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records