Ligand profile

PTE

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

Bound to: KP13_02573 — Formate hydrogenlyase subunit 2

Via homolog PDB 6x1o UniProt I6U881 Formula C₂₀H₂₂MgN₁₀O₁₄P₂S₄W
Mol. weight 1024.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PTE
PDB
6x1o
UniProt (similar protein)
I6U881
Target protein
KP13_02573

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1024.81 Da
LogP (Crippen) 0.35
H-bond donors 10
H-bond acceptors 22
TPSA 361.44 Ų
Rotatable bonds 0
Aromatic rings 2 / 9
Heavy atoms 52
Fraction sp³ C 0.40
Formula C₂₀H₂₂MgN₁₀O₁₄P₂S₄W

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 361.4
  • −1 ≤ LogP ≤ 5 0.35
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1024.8
  • LogP ≤ 5 0.35
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 361.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@@H]2C3=C([C@H]4[C@@H](O2)NC5=C(N4)C(=O)NC(=N5)N)S[W]6(S3)SC7=C(S6)[C@H]8[C@H](NC9=C(N8)C(=O)NC(=N9)N)O[C@@H]7COP(=O)(O[Mg](OP(=O)(O1)O)([O])[O])O
InChI 
InChI=1S/2C10H14N5O6PS2.Mg.2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;;/q;;+2;;;+4/p-6/t2*2-,3+,9-;;;;/m11..../s1
InChIKey 
MNBOOMKFGSCGMN-MAAILCHMSA-H

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
PF01314' 'PF02730

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_02573.

PDB 7

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)