Ligand profile

ZINC4545855

Virtual-screening candidate from ZINC.

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog UniProt Q81IL5 Formula C₁₄H₂₅N₇O₇
Tanimoto 0.57
Mol. weight 403.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4545855
UniProt (similar protein)
Q81IL5
Tanimoto
0.574
Target protein
VK055_0608

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.40 Da
LogP (Crippen) -4.15
H-bond donors 9
H-bond acceptors 7
TPSA 249.82 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.57
Formula C₁₄H₂₅N₇O₇

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 249.8
  • −1 ≤ LogP ≤ 5 -4.15
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 403.4
  • LogP ≤ 5 -4.15
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 249.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI 
InChI=1S/C14H25N7O7/c15-5-9(22)20-7(2-1-3-18-14(16)17)12(26)19-6-10(23)21-8(13(27)28)4-11(24)25/h7-8H,1-6,15H2,(H,19,26)(H,20,22)(H,21,23)(H,24,25)(H,27,28)(H4,16,17,18)/t7-,8-/m0/s1
InChIKey 
SEFVRKXJJPMVHQ-YUMQZZPRSA-N

Provenance

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

Method
LigQ nearest_k
Query
SUG
Homolog
Q81IL5

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0608.

PDB 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)