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BDBM627154

E3L031363
Internal ID: BDB031363
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031363/BDB031363.sdf
Basic Properties
Compound ID
E3L031363
Internal ID
BDB031363
Molecular formula
C49H44ClN11O5S
Molecular weight
934.483000
Exact mass
933.293612
XLogP
7.4928
TPSA
199.0900
HBA / HBD
11 / 4
Rotatable bonds
15
Heavy atoms / rings
67 / 10
Activity summary
Kd unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
XIZHXRAPFOIFCA-FAIXQHPJSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1ccc3c(c1)nc(-c1ccnc4ccccc14)n3-c1ccc3[nH]c(=O)[nH]c3c1)c1nnc(C)n1-2
Aliases
BDBM627154 (preferred) BDBM627154 (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:BDBM627154 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627154 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627154 Open - 10.7270/Q2HD80T6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1ccc3c(c1)nc(-c1ccnc4ccccc14)n3-c1ccc3[nH]c(=O)[nH]c3c1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031363/BDB031363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031363/BDB031363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031363/BDB031363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031363/BDB031363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031363/BDB031363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627154 Kd 19 nM High DOI: 10.7270/Q2HD80T6 2 source records