Ligand profile

9P9

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

Bound to: VK055_0315 — L-lactate dehydrogenase

Via homolog PDB 6a36 UniProt O52792 Formula C₂₂H₂₈FN₄O₁₃P
Mol. weight 606.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9P9
PDB
6a36
UniProt (similar protein)
O52792
Target protein
VK055_0315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 606.45 Da
LogP (Crippen) -1.84
H-bond donors 9
H-bond acceptors 11
TPSA 274.25 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 41
Fraction sp³ C 0.45
Formula C₂₂H₂₈FN₄O₁₃P

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 274.2
  • −1 ≤ LogP ≤ 5 -1.84
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 606.5
  • LogP ≤ 5 -1.84
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 274.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)C[C@@](CF)(C(=O)O)O
InChI 
InChI=1S/C22H28FN4O13P/c1-9-3-11-12(4-10(9)2)27(15(30)5-22(36,8-23)20(33)34)16-18(24-21(35)25-19(16)32)26(11)6-13(28)17(31)14(29)7-40-41(37,38)39/h3-4,13-14,17,28-29,31,36H,5-8H2,1-2H3,(H,33,34)(H2,37,38,39)(H2,24,25,32,35)/t13-,14+,17-,22+/m0/s1
InChIKey 
OPWYTCBSKCFWKS-TYGMBGIGSA-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 VK055_0315.

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)