Ligand profile

ZINC11666970

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P05091 Formula C₂₂H₂₂O₉
Tanimoto 0.84
Mol. weight 430.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11666970
UniProt (similar protein)
P05091
Tanimoto
0.836
Target protein
KP13_03893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.41 Da
LogP (Crippen) 0.65
H-bond donors 4
H-bond acceptors 9
TPSA 138.82 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.32
Formula C₂₂H₂₂O₉

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 138.8
  • −1 ≤ LogP ≤ 5 0.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.4
  • LogP ≤ 5 0.65
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 138.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1
InChI 
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20-,21+,22-/m1/s1
InChIKey 
MGJLSBDCWOSMHL-OHLDOZIISA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL486422
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)