Ligand profile

CHEMBL256777

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₁₇H₂₅N₃
pchembl 8.12 ~7.6 nM
Mol. weight 271.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL256777
UniProt (similar protein)
P14061
pchembl
8.120 (~7.6 nM)
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.41 Da
LogP (Crippen) 3.47
H-bond donors 0
H-bond acceptors 3
TPSA 30.71 Ų
Rotatable bonds 1
Aromatic rings 1 / 6
Heavy atoms 20
Fraction sp³ C 0.88
Formula C₁₇H₂₅N₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 30.7
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.4
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 30.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1
InChI 
InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2
InChIKey 
VFTQRHWULYJKCI-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00106

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03600.

PDB 13

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)