Ligand profile

PUS

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

Bound to: KP13_03545 — Cysteine synthase B

Via homolog PDB 3x44 UniProt D2Z027 Formula C₁₂H₁₇N₄O₉P
Mol. weight 392.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PUS
PDB
3x44
UniProt (similar protein)
D2Z027
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 392.26 Da
LogP (Crippen) -0.82
H-bond donors 6
H-bond acceptors 8
TPSA 213.89 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 26
Fraction sp³ C 0.33
Formula C₁₂H₁₇N₄O₉P

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 213.9
  • −1 ≤ LogP ≤ 5 -0.82
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 392.3
  • LogP ≤ 5 -0.82
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 213.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CONC(=O)N)C(=O)O)O
InChI 
InChI=1S/C12H17N4O9P/c1-6-10(17)8(7(2-14-6)4-25-26(21,22)23)3-15-9(11(18)19)5-24-16-12(13)20/h2-3,9,17H,4-5H2,1H3,(H,18,19)(H3,13,16,20)(H2,21,22,23)/b15-3+/t9-/m0/s1
InChIKey 
LKTMSPZJJUSLRR-FUOCOAHQSA-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
PF00291

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_03545.

PDB 7

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

Ligand PDB entry

ChEMBL 15

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)