Ligand profile

ZINC4580676

Virtual-screening candidate from ZINC.

Bound to: KP13_01224 — Primosomal replication protein n

Via homolog UniProt P07013 Formula C₈H₁₄N₂O₄
Tanimoto 0.50
Mol. weight 202.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4580676
UniProt (similar protein)
P07013
Tanimoto
0.500
Target protein
KP13_01224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.21 Da
LogP (Crippen) -0.85
H-bond donors 4
H-bond acceptors 4
TPSA 126.64 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.50
Formula C₈H₁₄N₂O₄

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 126.6
  • −1 ≤ LogP ≤ 5 -0.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 -0.85
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](C/C=C/C[C@@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C8H14N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h1-2,5-6H,3-4,9-10H2,(H,11,12)(H,13,14)/b2-1+/t5-,6-/m1/s1
InChIKey 
BFXNXODAMRCMKX-IYTQHBPKSA-N

Provenance

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

Method
LigQ sequence
Query
CYS
Homolog
P07013

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_01224.

ZINC 16

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

Compound Similarity (Tanimoto)