Ligand profile

7MC

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04447 — Ribosomal-protein-serine acetyltransferase

Via homolog PDB 3r9g UniProt Q47510 Formula C₁₉H₂₉N₈O₁₀P
Mol. weight 560.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7MC
PDB
3r9g
UniProt (similar protein)
Q47510
Target protein
KP13_04447

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 560.46 Da
LogP (Crippen) -2.39
H-bond donors 7
H-bond acceptors 15
TPSA 276.36 Ų
Rotatable bonds 13
Aromatic rings 2 / 3
Heavy atoms 38
Fraction sp³ C 0.58
Formula C₁₉H₂₉N₈O₁₀P

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 276.4
  • −1 ≤ LogP ≤ 5 -2.39
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 560.5
  • LogP ≤ 5 -2.39
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 276.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CC(=O)O)C(=O)N[P@@](=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI 
InChI=1S/C19H29N8O10P/c1-9(28)25-10(5-12(29)30)18(33)26-38(34,35-4-2-3-20)36-6-11-14(31)15(32)19(37-11)27-8-24-13-16(21)22-7-23-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,25,28)(H,29,30)(H2,21,22,23)(H,26,33,34)/t10-,11+,14+,15+,19+,38+/m0/s1
InChIKey 
VQAWDXQIQSFFEO-HRINIYQMSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00583

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_04447.

PDB 4

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

Ligand PDB entry

ZINC 27

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

Compound Similarity (Tanimoto)