Ligand profile

ZINC2126459

Virtual-screening candidate from ZINC.

Bound to: KP13_03893 — Succinate-semialdehyde dehydrogenase [NADP+]

Via homolog UniProt P05091 Formula C₁₇H₁₈O₃
Tanimoto 0.84
Mol. weight 270.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2126459
UniProt (similar protein)
P05091
Tanimoto
0.838
Target protein
KP13_03893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.33 Da
LogP (Crippen) 4.50
H-bond donors 0
H-bond acceptors 3
TPSA 43.35 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.35
Formula C₁₇H₁₈O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 43.4
  • −1 ≤ LogP ≤ 5 4.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 4.50
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 43.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
InChI 
InChI=1S/C17H18O3/c1-4-5-6-12-7-17(18)20-16-9-15-13(8-14(12)16)10(2)11(3)19-15/h7-9H,4-6H2,1-3H3
InChIKey 
POQAXMPRNAQQHC-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1562069
Homolog
P05091

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_03893.

PDB 15

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)