Ligand profile

CHEMBL3746034

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00117 — N-acetylmuramic acid 6-phosphate etherase

Via homolog UniProt Q14397 Formula C₂₄H₂₄ClN₅O₃S₂
pchembl 8.07 ~8.5 nM
Mol. weight 530.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3746034
UniProt (similar protein)
Q14397
pchembl
8.070 (~8.5 nM)
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 530.08 Da
LogP (Crippen) 4.39
H-bond donors 3
H-bond acceptors 8
TPSA 131.09 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.29
Formula C₂₄H₂₄ClN₅O₃S₂

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 131.1
  • −1 ≤ LogP ≤ 5 4.39
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 530.1
  • LogP ≤ 5 4.39
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 131.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1
InChI 
InChI=1S/C24H24ClN5O3S2/c1-24(2,31)14-8-9-27-18(11-14)16-5-3-4-13-10-19(34-22(13)16)21(30-35(32,33)15-6-7-15)20-17(25)12-28-23(26)29-20/h3-5,8-12,15,21,30-31H,6-7H2,1-2H3,(H2,26,28,29)/t21-/m0/s1
InChIKey 
IPVRCFZXAYJSOI-NRFANRHFSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF20741' 'PF22645

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_00117.

PDB 17

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

Ligand PDB entry

ChEMBL 59

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)