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BDBM627151

E3L031361
Internal ID: BDB031361
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031361/BDB031361.sdf
Basic Properties
Compound ID
E3L031361
Internal ID
BDB031361
Molecular formula
C41H41ClN10O3S
Molecular weight
789.366000
Exact mass
788.277234
XLogP
6.9771
TPSA
167.7400
HBA / HBD
8 / 4
Rotatable bonds
12
Heavy atoms / rings
56 / 8
Activity summary
Kd unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
YPMJBYZNTYOLPK-YTTGMZPUSA-N
SMILES
CCc1nc2cc(C(=O)NCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)ccc2n1-c1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627151 (preferred) BDBM627151 (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:BDBM627151 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627151 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627151 Open - 10.7270/Q2HD80T6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2cc(C(=O)NCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)ccc2n1-c1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031361/BDB031361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031361/BDB031361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031361/BDB031361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031361/BDB031361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031361/BDB031361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627151 Kd 55 nM High DOI: 10.7270/Q2HD80T6 2 source records