< Back to small molecule database

BDBM655727

E3L032956
Internal ID: BDB032956
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032956/BDB032956.sdf
Basic Properties
Compound ID
E3L032956
Internal ID
BDB032956
Molecular formula
C16H19N7OS
Molecular weight
357.443000
Exact mass
357.137179
XLogP
2.0316
TPSA
114.7800
HBA / HBD
9 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
JSFFKIVFTNUZRQ-UHFFFAOYSA-N
SMILES
CC(Nc1nc(-c2ccco2)nc2c1CCNCC2)c1nnc(N)s1
Aliases
BDBM655727 (preferred) N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (source_name) BDBM655727 (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:BDBM655727 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655727 Open - 10.7270/Q22N56JB
PubChem CID56881539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1nc(-c2ccco2)nc2c1CCNCC2)c1nnc(N)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032956/BDB032956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032956/BDB032956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032956/BDB032956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032956/BDB032956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032956/BDB032956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655727 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1