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US11787802, Example 34

E3L031242
Internal ID: BDB031242
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031242/BDB031242.sdf
Basic Properties
Compound ID
E3L031242
Internal ID
BDB031242
Molecular formula
C18H18N4O
Molecular weight
306.369000
Exact mass
306.148061
XLogP
3.3289
TPSA
55.6100
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
AJIHBTOXNLWWLG-UHFFFAOYSA-N
SMILES
CC(C)c1nc2ccccc2n1-c1ccc2c(c1)[nH]c(=O)n2C
Aliases
BDBM627028 (preferred) US11787802, Example 34 (source_name) BDBM627028 (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:BDBM627028 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627028 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627028 Open - 10.7270/Q2HD80T6
PubChem CID137525566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nc2ccccc2n1-c1ccc2c(c1)[nH]c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031242/BDB031242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031242/BDB031242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031242/BDB031242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031242/BDB031242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031242/BDB031242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627028 Kd 19 nM High DOI: 10.7270/Q2HD80T6 2 source records