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BDBM761283

E3L040626
Internal ID: BDB040626
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040626/BDB040626.sdf
Basic Properties
Compound ID
E3L040626
Internal ID
BDB040626
Molecular formula
C21H22ClFN4O3
Molecular weight
432.883000
Exact mass
432.136446
XLogP
2.6917
TPSA
101.0500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 210.00000000 nM
4 activity record(s) imported
InChIKey
MGVUSTGBOGCZTD-UHFFFAOYSA-N
SMILES
Cc1ccc(C(C)(C)C(=O)NCc2cc(F)c(C3CCC(=O)NC3=O)c(Cl)c2)nn1
Aliases
BDBM761283 (preferred) N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-(6-methylpyridazin-3-yl)propanamide (source_name) BDBM761283 (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:BDBM761283 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761283 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761283 Open - 10.7270/Q2V129KT
PubChem CID176846771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(C)(C)C(=O)NCc2cc(F)c(C3CCC(=O)NC3=O)c(Cl)c2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040626/BDB040626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040626/BDB040626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040626/BDB040626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040626/BDB040626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040626/BDB040626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761283 EC50 550 nM Moderate DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761283 EC50 210 nM Moderate DOI: 10.7270/Q2V129KT 2 source records