Ligand profile

9Q6

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

Bound to: VK055_0315 — L-lactate dehydrogenase

Via homolog PDB 6a4g UniProt O52792 Formula C₁₇H₂₃N₄O₁₀P
Mol. weight 474.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9Q6
PDB
6a4g
UniProt (similar protein)
O52792
Target protein
VK055_0315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.36 Da
LogP (Crippen) -1.94
H-bond donors 8
H-bond acceptors 10
TPSA 221.48 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 32
Fraction sp³ C 0.47
Formula C₁₇H₂₃N₄O₁₀P

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 221.5
  • −1 ≤ LogP ≤ 5 -1.94
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 474.4
  • LogP ≤ 5 -1.94
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 221.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI 
InChI=1S/C17H23N4O10P/c1-7-3-9-10(4-8(7)2)21(14-17(27,20-9)15(25)19-16(26)18-14)5-11(22)13(24)12(23)6-31-32(28,29)30/h3-4,11-13,20,22-24,27H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,13-,17-/m0/s1
InChIKey 
XVRDTKNEVFQDDQ-LKQDWFRTSA-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)