Ligand profile

ZINC13551300

Virtual-screening candidate from ZINC.

Bound to: KP13_04523 — 1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate dehydrogenase

Via homolog UniProt G9FRD7 Formula C₂₆H₄₅NO₅S
Tanimoto 0.79
Mol. weight 483.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13551300
UniProt (similar protein)
G9FRD7
Tanimoto
0.790
Target protein
KP13_04523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.72 Da
LogP (Crippen) 4.43
H-bond donors 3
H-bond acceptors 4
TPSA 103.70 Ų
Rotatable bonds 7
Aromatic rings 0 / 4
Heavy atoms 33
Fraction sp³ C 0.96
Formula C₂₆H₄₅NO₅S

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 103.7
  • −1 ≤ LogP ≤ 5 4.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 483.7
  • LogP ≤ 5 4.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI 
InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19+,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey 
QBYUNVOYXHFVKC-GFZGZXGPSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
TUD
Homolog
G9FRD7

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_04523.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)