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Nvs-bet-1

E3L006608
Internal ID: BDB006608
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006608/BDB006608.sdf
Basic Properties
Compound ID
E3L006608
Internal ID
BDB006608
Molecular formula
C22H21ClN4O2
Molecular weight
408.889000
Exact mass
408.135304
XLogP
3.9367
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
PXGREUPWZAUELV-LJQANCHMSA-N
SMILES
Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM149993 (preferred) Nvs-bet-1 (source_name) BDBM149993 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM149993 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149993 Open - 10.7270/Q2NK3CRX
PubChem CID86294693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006608/BDB006608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006608/BDB006608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006608/BDB006608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006608/BDB006608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006608/BDB006608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149993 IC50 1300 nM Low DOI: 10.7270/Q2NK3CRX 1