Ligand profile

COK

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

Bound to: KP13_01350 — Pantothenate kinase

Via homolog PDB 2ges UniProt P9WPA7 Formula C₂₃H₄₀N₇O₁₇P₃S₂
Mol. weight 843.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
COK
PDB
2ges
UniProt (similar protein)
P9WPA7
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 843.66 Da
LogP (Crippen) -1.22
H-bond donors 10
H-bond acceptors 20
TPSA 366.79 Ų
Rotatable bonds 22
Aromatic rings 2 / 3
Heavy atoms 52
Fraction sp³ C 0.70
Formula C₂₃H₄₀N₇O₁₇P₃S₂

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 366.8
  • −1 ≤ LogP ≤ 5 -1.22
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 843.7
  • LogP ≤ 5 -1.22
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 366.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSSCCO)O
InChI 
InChI=1S/C23H40N7O17P3S2/c1-23(2,18(34)21(35)26-4-3-14(32)25-5-7-51-52-8-6-31)10-44-50(41,42)47-49(39,40)43-9-13-17(46-48(36,37)38)16(33)22(45-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,31,33-34H,3-10H2,1-2H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKey 
MQCDRNSLNTXXSJ-ZSJPKINUSA-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
PF00485

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_01350.

PDB 19

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)