Ligand profile

ZINC5600257

Virtual-screening candidate from ZINC.

Bound to: KP13_01529 — ABC-type high-affinity branched-chain amino acid transport system

Via homolog UniProt Q7CX36 Formula C₁₂H₂₂N₄O₂
Tanimoto 0.54
Mol. weight 254.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5600257
UniProt (similar protein)
Q7CX36
Tanimoto
0.536
Target protein
KP13_01529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.33 Da
LogP (Crippen) -1.28
H-bond donors 4
H-bond acceptors 4
TPSA 82.26 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 0.83
Formula C₁₂H₂₂N₄O₂

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 82.3
  • −1 ≤ LogP ≤ 5 -1.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.3
  • LogP ≤ 5 -1.28
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 82.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCNC(=O)[C@H]1CCCN1)[C@H]1CCCN1
InChI 
InChI=1S/C12H22N4O2/c17-11(9-3-1-5-13-9)15-7-8-16-12(18)10-4-2-6-14-10/h9-10,13-14H,1-8H2,(H,15,17)(H,16,18)/t9-,10-/m1/s1
InChIKey 
ZLULQGQKUNFCBL-NXEZZACHSA-N

Provenance

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

Method
LigQ nearest_k
Query
PRO
Homolog
Q7CX36

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_01529.

PDB 1

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)