Ligand profile

ZINC2029643

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P05091 Formula C₂₄H₁₆N₂O₄
Tanimoto 0.89
Mol. weight 396.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2029643
UniProt (similar protein)
P05091
Tanimoto
0.893
Target protein
KP13_03893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.40 Da
LogP (Crippen) 3.15
H-bond donors 0
H-bond acceptors 4
TPSA 74.76 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 30
Fraction sp³ C 0.08
Formula C₂₄H₁₆N₂O₄

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 74.8
  • −1 ≤ LogP ≤ 5 3.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.4
  • LogP ≤ 5 3.15
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 74.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C(=O)N(Cc2ccc(CN3C(=O)C(=O)c4ccccc43)cc2)c2ccccc21
InChI 
InChI=1S/C24H16N2O4/c27-21-17-5-1-3-7-19(17)25(23(21)29)13-15-9-11-16(12-10-15)14-26-20-8-4-2-6-18(20)22(28)24(26)30/h1-12H,13-14H2
InChIKey 
KBFAAYHWOXNSSG-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
3AK
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)