Ligand profile

MV1

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

Bound to: KP13_01350 — Pantothenate kinase

Via homolog PDB 3avq UniProt P9WPA7 Formula C₁₈H₃₆N₂O₄
Mol. weight 344.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MV1
PDB
3avq
UniProt (similar protein)
P9WPA7
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.50 Da
LogP (Crippen) 1.74
H-bond donors 4
H-bond acceptors 4
TPSA 98.66 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.89
Formula C₁₈H₃₆N₂O₄

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 98.7
  • −1 ≤ LogP ≤ 5 1.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.5
  • LogP ≤ 5 1.74
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 98.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO)O
InChI 
InChI=1S/C18H36N2O4/c1-4-5-6-7-8-9-10-12-19-15(22)11-13-20-17(24)16(23)18(2,3)14-21/h16,21,23H,4-14H2,1-3H3,(H,19,22)(H,20,24)/t16-/m1/s1
InChIKey 
OAZREYBYPROKTB-MRXNPFEDSA-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)