Ligand profile

9Q0

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

Bound to: VK055_0315 — L-lactate dehydrogenase

Via homolog PDB 6a3t UniProt O52792 Formula C₂₅H₃₀N₅O₁₁P²⁺
Mol. weight 607.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9Q0
PDB
6a3t
UniProt (similar protein)
O52792
Target protein
VK055_0315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 607.51 Da
LogP (Crippen) -3.07
H-bond donors 9
H-bond acceptors 9
TPSA 264.25 Ų
Rotatable bonds 10
Aromatic rings 4 / 4
Heavy atoms 42
Fraction sp³ C 0.32
Formula C₂₅H₃₀N₅O₁₁P²⁺

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 264.2
  • −1 ≤ LogP ≤ 5 -3.07
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 607.5
  • LogP ≤ 5 -3.07
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 264.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(cc1C)[n+](c3c([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)[C@](c4ccccc4)(C(=O)N)O
InChI 
InChI=1S/C25H28N5O11P/c1-12-8-15-16(9-13(12)2)30(25(37,23(26)35)14-6-4-3-5-7-14)19-21(27-24(36)28-22(19)34)29(15)10-17(31)20(33)18(32)11-41-42(38,39)40/h3-9,17-18,20,31-33,37H,10-11H2,1-2H3,(H4-,26,28,34,35,36,38,39,40)/p+2/t17-,18+,20-,25-/m0/s1
InChIKey 
RQJITHUTOAFSKP-NOEFBULQSA-P

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)