Ligand profile

2BA

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

Bound to: KP13_05240 — Methionine import ATP-binding protein MetN 1

Via homolog PDB 7ahe UniProt Q9KIF7 Formula C₂₀H₂₄N₁₀O₁₂P₂
Mol. weight 658.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2BA
PDB
7ahe
UniProt (similar protein)
Q9KIF7
Target protein
KP13_05240

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 658.42 Da
LogP (Crippen) -1.63
H-bond donors 6
H-bond acceptors 20
TPSA 309.68 Ų
Rotatable bonds 2
Aromatic rings 4 / 7
Heavy atoms 44
Fraction sp³ C 0.50
Formula C₂₀H₂₄N₁₀O₁₂P₂

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 309.7
  • −1 ≤ LogP ≤ 5 -1.63
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 658.4
  • LogP ≤ 5 -1.63
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 309.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N
InChI 
InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey 
PDXMFTWFFKBFIN-XPWFQUROSA-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
PF00571

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_05240.

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)