Ligand profile

ZINC3792388

Virtual-screening candidate from ZINC.

Bound to: KP13_01911 — Peptidoglycan synthase ftsI

Via homolog UniProt C3TQQ7 Formula C₁₈H₂₉N₃O₅S
Tanimoto 0.57
Mol. weight 399.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3792388
UniProt (similar protein)
C3TQQ7
Tanimoto
0.569
Target protein
KP13_01911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 399.51 Da
LogP (Crippen) -0.43
H-bond donors 5
H-bond acceptors 7
TPSA 122.13 Ų
Rotatable bonds 8
Aromatic rings 0 / 3
Heavy atoms 27
Fraction sp³ C 0.78
Formula C₁₈H₂₉N₃O₅S

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 122.1
  • −1 ≤ LogP ≤ 5 -0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 399.5
  • LogP ≤ 5 -0.43
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 122.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNCC[C@@H](O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
InChI 
InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1
InChIKey 
PZLOCBSBEUDCPF-YJIVIRPOSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL1359
Homolog
C3TQQ7

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_01911.

PDB 25

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

Ligand PDB entry

ChEMBL 1

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)