Ligand profile

CHEMBL5282738

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2481 — phospho-N-acetylmuramoyl-pentapeptide- transferase

Via homolog UniProt E2QF15 Formula C₂₄H₃₅N₅O₁₂S₂
pchembl 8.00 ~10.0 nM
Mol. weight 649.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5282738
UniProt (similar protein)
E2QF15
pchembl
8.000 (~10.0 nM)
Target protein
VK055_2481

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 649.70 Da
LogP (Crippen) -3.07
H-bond donors 6
H-bond acceptors 15
TPSA 242.76 Ų
Rotatable bonds 15
Aromatic rings 1 / 3
Heavy atoms 43
Fraction sp³ C 0.62
Formula C₂₄H₃₅N₅O₁₂S₂

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 242.8
  • −1 ≤ LogP ≤ 5 -3.07
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 649.7
  • LogP ≤ 5 -3.07
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 242.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)NCCSSCCNC(C)=O)=C[C@@H](O)[C@H]1O)C(N)=O
InChI 
InChI=1S/C24H35N5O12S2/c1-11(30)26-5-8-42-43-9-6-27-21(35)13-10-12(31)15(33)23(39-13)41-18(20(25)34)17-16(37-2)19(38-3)22(40-17)29-7-4-14(32)28-24(29)36/h4,7,10,12,15-19,22-23,31,33H,5-6,8-9H2,1-3H3,(H2,25,34)(H,26,30)(H,27,35)(H,28,32,36)/t12-,15-,16-,17+,18-,19-,22-,23+/m1/s1
InChIKey 
HZSBMSLOIQDFIX-AFGQFFKVSA-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 VK055_2481.

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)