Ligand profile

MJC

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

Bound to: KP13_00472 — Biofilm PGA synthesis N-glycosyltransferase pgaC

Via homolog PDB 5mm1 UniProt Q8U4M3 Formula C₆₁H₁₀₃O₉P
Mol. weight 1011.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MJC
PDB
5mm1
UniProt (similar protein)
Q8U4M3
Target protein
KP13_00472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1011.46 Da
LogP (Crippen) 16.23
H-bond donors 5
H-bond acceptors 8
TPSA 145.91 Ų
Rotatable bonds 37
Aromatic rings 0 / 1
Heavy atoms 71
Fraction sp³ C 0.67
Formula C₆₁H₁₀₃O₉P

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 145.9
  • −1 ≤ LogP ≤ 5 16.23
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 1011.5
  • LogP ≤ 5 16.23
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 37
  • TPSA ≤ 140 Ų 145.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CCC=C(C)CCC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI 
InChI=1S/C61H103O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,56-65H,13-22,24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29-,50-31?,51-33+,52-35+,53-37+,54-39?,55-41?/t56-,57-,58-,59+,60+,61+/m1/s1
InChIKey 
FVCCNKBLEFCPJO-MRKOEUJOSA-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
PF00535' 'PF04138

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_00472.

PDB 4

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

Ligand PDB entry

ChEMBL 1

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)