Ligand profile

9UX

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

Bound to: KP13_03607 — Copper-exporting P-type ATPase A

Via homolog PDB 6a71 UniProt P35670 Formula H₄Mo₂O₂S₂
Mol. weight 292.04 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9UX
PDB
6a71
UniProt (similar protein)
P35670
Target protein
KP13_03607

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.04 Da
LogP (Crippen) -0.02
H-bond donors 0
H-bond acceptors 4
TPSA 34.14 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 6
Fraction sp³ C 0.00
Formula H₄Mo₂O₂S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 34.1
  • −1 ≤ LogP ≤ 5 -0.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.0
  • LogP ≤ 5 -0.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[MoH2]1S[MoH2](=O)S1
InChI 
InChI=1S/2Mo.2O.2S
InChIKey 
APXWDZMJEVZWJP-UHFFFAOYSA-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
PF00403

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_03607.

PDB 5

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)