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BDBM50611758

E3L063091
Internal ID: BDB063091
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB063091/BDB063091.sdf
Basic Properties
Compound ID
E3L063091
Internal ID
BDB063091
Molecular formula
C19H18N6O
Molecular weight
346.394000
Exact mass
346.154209
XLogP
2.7125
TPSA
101.5000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
PFZVRMSUBHGEID-DOMZBBRYSA-N
SMILES
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
Aliases
BDBM50611758 (preferred) 3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile (source_name) BDBM50611758 (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:BDBM50611758 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611758 Open - 10.7270/Q2ZP4BCS PMID: 28789911
PubChem CID49779409 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]cc(C#N)c3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063091/BDB063091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063091/BDB063091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063091/BDB063091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063091/BDB063091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063091/BDB063091.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:BDBM50611758 IC50 >1000 nM Moderate DOI: 10.7270/Q2ZP4BCS
PMID: 28789911 		1