Ligand profile

ZINC6018481

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P05091 Formula C₁₇H₁₄O₅
Tanimoto 0.90
Mol. weight 298.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6018481
UniProt (similar protein)
P05091
Tanimoto
0.897
Target protein
KP13_03893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.29 Da
LogP (Crippen) 3.18
H-bond donors 1
H-bond acceptors 5
TPSA 68.90 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₇H₁₄O₅

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 68.9
  • −1 ≤ LogP ≤ 5 3.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.3
  • LogP ≤ 5 3.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 68.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1
InChI 
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-12(21-2)7-14(18)16(15)17(13)19/h3-9,18H,1-2H3
InChIKey 
DQNLRFRBAWCJHQ-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
CHEMBL491174
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)