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BDBM511617

E3L021115
Internal ID: BDB021115
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021115/BDB021115.sdf
Basic Properties
Compound ID
E3L021115
Internal ID
BDB021115
Molecular formula
C39H37ClN8O9S
Molecular weight
829.292000
Exact mass
828.209273
XLogP
3.1606
TPSA
220.3500
HBA / HBD
13 / 3
Rotatable bonds
13
Heavy atoms / rings
58 / 7
Activity summary
IC50 unknown 182.00000000 nM
2 activity record(s) imported
InChIKey
CTQCRJBAHKVGBK-SKCDSABHSA-N
SMILES
COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)-n2c(C)nnc21
Aliases
BDBM511617 (preferred) BDBM511617 (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:BDBM511617 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511617 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511617 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)-n2c(C)nnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021115/BDB021115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021115/BDB021115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021115/BDB021115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021115/BDB021115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021115/BDB021115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511617 IC50 182 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records