Ligand profile

CHEMBL5278937

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01908 — Phospho-N-acetylmuramoyl-pentapeptide- transferase

Via homolog UniProt E2QF15 Formula C₂₃H₃₁N₅O₁₂S
pchembl 7.24 ~57.5 nM
Mol. weight 601.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5278937
UniProt (similar protein)
E2QF15
pchembl
7.240 (~57.5 nM)
Target protein
KP13_01908

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 601.59 Da
LogP (Crippen) -4.62
H-bond donors 7
H-bond acceptors 14
TPSA 253.76 Ų
Rotatable bonds 8
Aromatic rings 1 / 4
Heavy atoms 41
Fraction sp³ C 0.61
Formula C₂₃H₃₁N₅O₁₂S

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 253.8
  • −1 ≤ LogP ≤ 5 -4.62
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 601.6
  • LogP ≤ 5 -4.62
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 253.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)N[C@H]2CSC[C@@H](C)NC2=O)=C[C@@H](O)[C@H]1O)C(N)=O
InChI 
InChI=1S/C23H31N5O12S/c1-8-6-41-7-9(19(34)25-8)26-20(35)11-5-10(29)13(31)22(38-11)40-17(18(24)33)16-15(37-2)14(32)21(39-16)28-4-3-12(30)27-23(28)36/h3-5,8-10,13-17,21-22,29,31-32H,6-7H2,1-2H3,(H2,24,33)(H,25,34)(H,26,35)(H,27,30,36)/t8-,9+,10-,13-,14-,15+,16+,17-,21-,22+/m1/s1
InChIKey 
CZGXONQQLSSPKM-ZDWXAQADSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00953' 'PF10555

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_01908.

PDB 2

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

Ligand PDB entry

ChEMBL 34

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

Compound Potency (pchembl)