Ligand profile

MIF

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 4ctm UniProt P00489 Formula C₈H₁₂N₂O₆S
Mol. weight 264.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MIF
PDB
4ctm
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.26 Da
LogP (Crippen) -3.05
H-bond donors 6
H-bond acceptors 8
TPSA 143.10 Ų
Rotatable bonds 1
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 0.75
Formula C₈H₁₂N₂O₆S

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 143.1
  • −1 ≤ LogP ≤ 5 -3.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 264.3
  • LogP ≤ 5 -3.05
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 143.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=N)S2)O)O)O)O
InChI 
InChI=1S/C8H12N2O6S/c9-7-10-6(15)8(17-7)5(14)4(13)3(12)2(1-11)16-8/h2-5,11-14H,1H2,(H2,9,10,15)/t2-,3-,4+,5-,8-/m1/s1
InChIKey 
UADFNVXVJZELQM-UXDJRKLDSA-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
PF00343

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_00667.

PDB 115

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

Ligand PDB entry

ChEMBL 100

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)