Ligand profile

ZINC13213453

Virtual-screening candidate from ZINC.

Bound to: KP13_05467 — Diaminobutyrate--2-oxoglutarate aminotransferase

Via homolog UniProt P22256 Formula C₁₁H₁₅N₂O₇PS
Tanimoto 0.51
Mol. weight 350.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13213453
UniProt (similar protein)
P22256
Tanimoto
0.509
Target protein
KP13_05467

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.29 Da
LogP (Crippen) 0.49
H-bond donors 5
H-bond acceptors 7
TPSA 149.21 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.45
Formula C₁₁H₁₅N₂O₇PS

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 149.2
  • −1 ≤ LogP ≤ 5 0.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.3
  • LogP ≤ 5 0.49
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@H](C(=O)O)CS2)c1O
InChI 
InChI=1S/C11H15N2O7PS/c1-5-9(14)8(10-13-7(4-22-10)11(15)16)6(2-12-5)3-20-21(17,18)19/h2,7,10,13-14H,3-4H2,1H3,(H,15,16)(H2,17,18,19)/t7-,10-/m0/s1
InChIKey 
CXFXHBNEDOKOBZ-XVKPBYJWSA-N

Provenance

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

Method
LigQ nearest_k
Query
PMP
Homolog
P22256

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_05467.

PDB 8

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

Ligand PDB entry

ZINC 34

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)