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6-ethyl-5-(1H-indol-7-yl)pyrimidine-2,4-diamine

E3L050430
Internal ID: BDB050430
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050430/BDB050430.sdf
Basic Properties
Compound ID
E3L050430
Internal ID
BDB050430
Molecular formula
C14H15N5
Molecular weight
253.309000
Exact mass
253.132745
XLogP
2.3517
TPSA
93.6100
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 29200.00000000 nM
1 activity record(s) imported
InChIKey
SHBFCNHFYBJZOX-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1cccc2cc[nH]c12
Aliases
BDBM50268091 (preferred) 6-ethyl-5-(1H-indol-7-yl)pyrimidine-2,4-diamine (source_name) BDBM50268091 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50268091 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268091 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID137654036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)nc(N)c1-c1cccc2cc[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050430/BDB050430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050430/BDB050430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050430/BDB050430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050430/BDB050430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050430/BDB050430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268091 IC50 29200 nM Low DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1