Ligand profile

ZVW

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

Bound to: KP13_01350 — Pantothenate kinase

Via homolog PDB 4bfw UniProt P9WPA7 Formula C₂₇H₂₃F₅N₄O₂S
Mol. weight 562.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZVW
PDB
4bfw
UniProt (similar protein)
P9WPA7
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 562.56 Da
LogP (Crippen) 6.29
H-bond donors 1
H-bond acceptors 6
TPSA 69.04 Ų
Rotatable bonds 10
Aromatic rings 4 / 4
Heavy atoms 39
Fraction sp³ C 0.22
Formula C₂₇H₂₃F₅N₄O₂S

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 69.0
  • −1 ≤ LogP ≤ 5 6.29
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 562.6
  • LogP ≤ 5 6.29
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 69.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F
InChI 
InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)/t17-/m0/s1
InChIKey 
SZVUNXFRJYHQBI-KRWDZBQOSA-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)