Ligand profile

ZINC978600

Virtual-screening candidate from ZINC.

Bound to: KP13_01147 — NADP-dependent L-serine/L-allo-threonine dehydrogenase

Via homolog UniProt V5VHN7 Formula C₂₂H₂₄N₂O₄
Tanimoto 0.65
Mol. weight 380.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC978600
UniProt (similar protein)
V5VHN7
Tanimoto
0.650
Target protein
KP13_01147

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.44 Da
LogP (Crippen) 3.79
H-bond donors 0
H-bond acceptors 6
TPSA 60.77 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.27
Formula C₂₂H₂₄N₂O₄

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 60.8
  • −1 ≤ LogP ≤ 5 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.4
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 60.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(OC(C)=O)cc12
InChI 
InChI=1S/C22H24N2O4/c1-5-27-22(26)21-18-13-17(28-15(2)25)11-12-19(18)24(20(21)14-23(3)4)16-9-7-6-8-10-16/h6-13H,5,14H2,1-4H3
InChIKey 
PQDBXTAKIGMTKV-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
MLH
Homolog
V5VHN7

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_01147.

PDB 5

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

Ligand PDB entry

ChEMBL 3

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)