Ligand profile

SL7

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

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog PDB 6w4c UniProt Q9UJM8 Formula C₁₉H₁₈N₆O₄
Mol. weight 394.39 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
SL7
PDB
6w4c
UniProt (similar protein)
Q9UJM8
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.39 Da
LogP (Crippen) 2.69
H-bond donors 4
H-bond acceptors 8
TPSA 140.40 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.16
Formula C₁₉H₁₈N₆O₄

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 140.4
  • −1 ≤ LogP ≤ 5 2.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.4
  • LogP ≤ 5 2.69
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 140.4
PAINS Alert

Matches PAINS filter: mannich_A(296). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1nc(on1)c2cccc(c2O)CNc3ccc4c(c3)c([nH]n4)C(=O)O
InChI 
InChI=1S/C19H18N6O4/c1-25(2)19-21-17(29-24-19)12-5-3-4-10(16(12)26)9-20-11-6-7-14-13(8-11)15(18(27)28)23-22-14/h3-8,20,26H,9H2,1-2H3,(H,22,23)(H,27,28)
InChIKey 
QZFNTDYKERMDQJ-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)