< Back to small molecule database

BDBM50611755

E3L063090
Internal ID: BDB063090
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB063090/BDB063090.sdf
Basic Properties
Compound ID
E3L063090
Internal ID
BDB063090
Molecular formula
C18H19N5O
Molecular weight
321.384000
Exact mass
321.158960
XLogP
2.8408
TPSA
77.7100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
UQVAOELSLJXOMB-DOMZBBRYSA-N
SMILES
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
Aliases
BDBM50611755 (preferred) 3-((3R,4R)-3-(Dipyrrolo[2,3-b:2',3'-d]pyridin-1(6H)-yl)-4-methylpiperidin-1-yl)-3-oxopropanenitrile (source_name) BDBM50611755 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50611755 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611755 Open - 10.7270/Q2ZP4BCS PMID: 28789911
PubChem CID49779405 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063090/BDB063090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063090/BDB063090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063090/BDB063090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063090/BDB063090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063090/BDB063090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50611755 IC50 >1000 nM Moderate DOI: 10.7270/Q2ZP4BCS
PMID: 28789911 		1