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BDBM511609

E3L021107
Internal ID: BDB021107
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021107/BDB021107.sdf
Basic Properties
Compound ID
E3L021107
Internal ID
BDB021107
Molecular formula
C39H37N9O7S
Molecular weight
775.848000
Exact mass
775.253666
XLogP
2.9007
TPSA
217.8400
HBA / HBD
12 / 3
Rotatable bonds
12
Heavy atoms / rings
56 / 7
Activity summary
IC50 unknown 6.41000000 nM
4 activity record(s) imported
InChIKey
IPNHNGIFOOJHDF-QBHOUYDASA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
Aliases
BDBM511609 (preferred) BDBM511609 (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:BDBM511609 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511609 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511609 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021107/BDB021107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021107/BDB021107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021107/BDB021107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021107/BDB021107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021107/BDB021107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511609 IC50 46 nM High DOI: 10.7270/Q2G44TFM 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511609 IC50 6.41 nM Very high DOI: 10.7270/Q2G44TFM 2 source records