Ligand profile

10F

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

Bound to: KP13_02170 — 5-formyltetrahydrofolate cyclo-ligase family protein

Via homolog PDB 3hy3 UniProt P49914 Formula C₂₀H₂₉N₇O₇
Mol. weight 479.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
10F
PDB
3hy3
UniProt (similar protein)
P49914
Target protein
KP13_02170

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.49 Da
LogP (Crippen) -3.29
H-bond donors 9
H-bond acceptors 10
TPSA 218.38 Ų
Rotatable bonds 10
Aromatic rings 1 / 3
Heavy atoms 34
Fraction sp³ C 0.50
Formula C₂₀H₂₉N₇O₇

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 218.4
  • −1 ≤ LogP ≤ 5 -3.29
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 479.5
  • LogP ≤ 5 -3.29
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 218.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)N(C[C@@H]2CN[C@@H]3[C@@H](N2)[C@@H](N[C@@H](N3)N)O)C=O
InChI 
InChI=1S/C20H29N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,15-16,18,20,22-23,25-26,32H,5-8,21H2,(H,24,31)(H,29,30)(H,33,34)/t11-,13+,15+,16-,18-,20+/m0/s1
InChIKey 
VSNRWTPIADGZQS-GVIHMSOPSA-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
PF01812

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_02170.

PDB 1

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

Ligand PDB entry

ZINC 2

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

Compound Similarity (Tanimoto)