Ligand profile

2CV

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

Bound to: KP13_13105 — Thioredoxin-1

Via homolog PDB 6h7n UniProt P0AA25 Formula C₁₈H₃₇NO₇
Mol. weight 379.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2CV
PDB
6h7n
UniProt (similar protein)
P0AA25
Target protein
KP13_13105

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.49 Da
LogP (Crippen) -0.62
H-bond donors 6
H-bond acceptors 7
TPSA 141.69 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.94
Formula C₁₈H₃₇NO₇

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 141.7
  • −1 ≤ LogP ≤ 5 -0.62
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 379.5
  • LogP ≤ 5 -0.62
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 141.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O
InChI 
InChI=1S/C18H37NO7/c1-2-3-4-5-6-7-8-9-16(24)19(10-11-20)12-14(22)17(25)18(26)15(23)13-21/h14-15,17-18,20-23,25-26H,2-13H2,1H3/t14-,15+,17-,18+/m1/s1
InChIKey 
ITEIKACYSCODFV-ATLSCFEFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF00001

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_13105.

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)