Ligand profile

ZINC1433755

Virtual-screening candidate from ZINC.

Bound to: KP13_31828 — UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2, 6-diaminopimelate ligase

Via homolog UniProt Q8DNV6 Formula C₁₉H₁₈ClN₃O₄S₂
Tanimoto 0.78
Mol. weight 451.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1433755
UniProt (similar protein)
Q8DNV6
Tanimoto
0.781
Target protein
KP13_31828

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 451.96 Da
LogP (Crippen) 3.04
H-bond donors 1
H-bond acceptors 6
TPSA 99.50 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.37
Formula C₁₉H₁₈ClN₃O₄S₂

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 99.5
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.0
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 99.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2c1CCC2
InChI 
InChI=1S/C19H18ClN3O4S2/c20-16-5-4-12(29(25,26)23-6-8-27-9-7-23)10-14(16)18(24)22-19-15(11-21)13-2-1-3-17(13)28-19/h4-5,10H,1-3,6-9H2,(H,22,24)
InChIKey 
GRPMFEOVLFSTAJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL92119
Homolog
Q8DNV6

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_31828.

PDB 18

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

Ligand PDB entry

ChEMBL 9

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)