Ligand profile

CHEMBL4283943

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WMW7 Formula C₃₈H₆₃N₁₁O₁₆
pchembl 7.96 ~11.0 nM
Mol. weight 929.98 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4283943
UniProt (similar protein)
P9WMW7
pchembl
7.960 (~11.0 nM)
Target protein
KP13_01908

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 929.98 Da
LogP (Crippen) -5.66
H-bond donors 15
H-bond acceptors 18
TPSA 412.36 Ų
Rotatable bonds 23
Aromatic rings 1 / 4
Heavy atoms 65
Fraction sp³ C 0.74
Formula C₃₈H₆₃N₁₁O₁₆

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 412.4
  • −1 ≤ LogP ≤ 5 -5.66
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 930.0
  • LogP ≤ 5 -5.66
  • H-bond donors ≤ 5 15
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 412.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)C(=O)O)O[C@H](CN)[C@H]1O
InChI 
InChI=1S/C38H63N11O16/c1-15(2)13-18(44-31(55)22(17-7-11-43-36(40)45-17)48-37(60)47-21(16(3)4)33(56)57)30(54)42-10-6-9-41-23(34(58)59)27(65-35-29(62-5)24(51)19(14-39)63-35)28-25(52)26(53)32(64-28)49-12-8-20(50)46-38(49)61/h8,12,15-19,21-29,32,35,41,51-53H,6-7,9-11,13-14,39H2,1-5H3,(H,42,54)(H,44,55)(H,56,57)(H,58,59)(H3,40,43,45)(H,46,50,61)(H2,47,48,60)/t17-,18-,19+,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,35-/m0/s1
InChIKey 
PYDLGKOEXDWDIN-ZENDNQBQSA-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
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)