Ligand profile

ZINC1903846414

Virtual-screening candidate from ZINC.

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

Via homolog UniProt G9FRD7 Formula C₂₆H₄₃NO₅
Tanimoto 0.74
Mol. weight 449.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1903846414
UniProt (similar protein)
G9FRD7
Tanimoto
0.742
Target protein
KP13_04523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.63 Da
LogP (Crippen) 3.59
H-bond donors 4
H-bond acceptors 4
TPSA 106.86 Ų
Rotatable bonds 6
Aromatic rings 0 / 4
Heavy atoms 32
Fraction sp³ C 0.92
Formula C₂₆H₄₃NO₅

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 106.9
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.6
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 106.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O
InChI 
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19-,20-,21+,24-,25-,26+/m0/s1
InChIKey 
GHCZAUBVMUEKKP-RISMFEFKSA-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)