< Back to small molecule database

US11802131, Example 71

E3L031632
Internal ID: BDB031632
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031632/BDB031632.sdf
Basic Properties
Compound ID
E3L031632
Internal ID
BDB031632
Molecular formula
C18H25N5O5
Molecular weight
391.428000
Exact mass
391.185569
XLogP
0.2483
TPSA
122.6300
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
JROFNEPHRJSWLC-NSHDSACASA-N
SMILES
Cn1nc(C(=O)N[C@H]2CCC(=O)NC2=O)c2c1CCN(C(=O)OC(C)(C)C)C2
Aliases
BDBM631144 (preferred) US11802131, Example 71 (source_name) BDBM631144 (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:BDBM631144 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631144 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631144 Open - 10.7270/Q20869GN
PubChem CID150729569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)N[C@H]2CCC(=O)NC2=O)c2c1CCN(C(=O)OC(C)(C)C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031632/BDB031632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031632/BDB031632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031632/BDB031632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031632/BDB031632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031632/BDB031632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631144 Kd 4 nM Very high DOI: 10.7270/Q20869GN 2 source records