Ligand profile

KMQ

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

Bound to: VK055_1346 — hypothetical protein

Via homolog PDB 6rxq UniProt P75960-2 Formula C₁₉H₂₉N₅O₁₄P₂
Mol. weight 613.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KMQ
PDB
6rxq
UniProt (similar protein)
P75960-2
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 613.41 Da
LogP (Crippen) -1.68
H-bond donors 7
H-bond acceptors 17
TPSA 280.52 Ų
Rotatable bonds 12
Aromatic rings 2 / 4
Heavy atoms 40
Fraction sp³ C 0.63
Formula C₁₉H₂₉N₅O₁₄P₂

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 280.5
  • −1 ≤ LogP ≤ 5 -1.68
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 613.4
  • LogP ≤ 5 -1.68
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 280.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C/CO[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
InChI 
InChI=1S/C19H29N5O14P2/c1-2-3-4-33-15-13(26)10(37-19(15)28)6-35-40(31,32)38-39(29,30)34-5-9-12(25)14(27)18(36-9)24-8-23-11-16(20)21-7-22-17(11)24/h2-3,7-10,12-15,18-19,25-28H,4-6H2,1H3,(H,29,30)(H,31,32)(H2,20,21,22)/b3-2+/t9-,10-,12-,13-,14-,15-,18-,19+/m1/s1
InChIKey 
JOKNWQJJLFYBKK-YVAUJSGTSA-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
PF02146

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_1346.

PDB 20

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 85

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)