< Back to small molecule database

BDBM761100

E3L040444
Internal ID: BDB040444
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040444/BDB040444.sdf
Basic Properties
Compound ID
E3L040444
Internal ID
BDB040444
Molecular formula
C24H24Cl2N4O3
Molecular weight
487.387000
Exact mass
486.122546
XLogP
3.9943
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 60.00000000 nM
4 activity record(s) imported
InChIKey
NKAJQMVNXXCDNB-UHFFFAOYSA-N
SMILES
Cn1ncc2ccc(C(C)(C)C(=O)NCc3cc(Cl)c(C4CCC(=O)NC4=O)c(Cl)c3)cc21
Aliases
BDBM761100 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methyl-2-(1-methylindazol-6-yl)propanamide (source_name) BDBM761100 (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:BDBM761100 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761100 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761100 Open - 10.7270/Q2V129KT
PubChem CID176846832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2ccc(C(C)(C)C(=O)NCc3cc(Cl)c(C4CCC(=O)NC4=O)c(Cl)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040444/BDB040444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040444/BDB040444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040444/BDB040444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040444/BDB040444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040444/BDB040444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761100 EC50 60 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761100 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records