Ligand profile

SLJ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog PDB 6w44 UniProt Q9UJM8 Formula C₁₈H₂₀N₄O₃
Mol. weight 340.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SLJ
PDB
6w44
UniProt (similar protein)
Q9UJM8
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.38 Da
LogP (Crippen) 3.08
H-bond donors 2
H-bond acceptors 5
TPSA 91.34 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.28
Formula C₁₈H₂₀N₄O₃

Drug-likeness

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

Permeability proxy Check

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 91.3
  • −1 ≤ LogP ≤ 5 3.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.4
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 91.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n3)C(=O)O
InChI 
InChI=1S/C18H20N4O3/c1-3-9-25-17-12(5-4-8-19-17)11-22(2)13-6-7-15-14(10-13)16(18(23)24)21-20-15/h4-8,10H,3,9,11H2,1-2H3,(H,20,21)(H,23,24)
InChIKey 
RVGJIJTWOILHDF-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
PDB
Binding sites
PF01070

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_04637.

PDB 40

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

Ligand PDB entry

ChEMBL 100

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)