Ligand profile

ZINC40846490

Virtual-screening candidate from ZINC.

Bound to: KP13_05165 — Pyridoxamine kinase

Via homolog UniProt P82197 Formula C₂₄H₂₉N₇O
Tanimoto 0.76
Mol. weight 431.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC40846490
UniProt (similar protein)
P82197
Tanimoto
0.762
Target protein
KP13_05165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.54 Da
LogP (Crippen) 4.26
H-bond donors 3
H-bond acceptors 8
TPSA 100.78 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.33
Formula C₂₄H₂₉N₇O

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 100.8
  • −1 ≤ LogP ≤ 5 4.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.5
  • LogP ≤ 5 4.26
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 100.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](CO)Nc1nc(NCc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChI 
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-7-9-18(12-17)20-10-5-6-11-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
InChIKey 
UJDUYGXNYHTXRE-LJQANCHMSA-N

Provenance

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

Method
LigQ nearest_k
Query
RRC
Homolog
P82197

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_05165.

PDB 13

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

Ligand PDB entry

ChEMBL 5

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)