Ligand profile

9NL

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

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog PDB 5zzt UniProt O52792 Formula C₉H₈F₂O₃
Mol. weight 202.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9NL
PDB
5zzt
UniProt (similar protein)
O52792
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.16 Da
LogP (Crippen) 1.22
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₈F₂O₃

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 57.5
  • −1 ≤ LogP ≤ 5 1.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 1.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C([C@@H](C(=O)O)O)(F)F
InChI 
InChI=1S/C9H8F2O3/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7,12H,(H,13,14)/t7-/m1/s1
InChIKey 
JCELIJYTLDZTOR-SSDOTTSWSA-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)