Ligand profile

2C1

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

Bound to: VK055_2839 — fructose-1-6-bisphosphatase family protein

Via homolog PDB 4mjo UniProt P09467 Formula C₁₆H₂₀BrN₅O₅S₂
Mol. weight 506.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2C1
PDB
4mjo
UniProt (similar protein)
P09467
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 506.40 Da
LogP (Crippen) 2.66
H-bond donors 4
H-bond acceptors 7
TPSA 138.52 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.31
Formula C₁₆H₂₀BrN₅O₅S₂

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 138.5
  • −1 ≤ LogP ≤ 5 2.66
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 506.4
  • LogP ≤ 5 2.66
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 138.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)Br
InChI 
InChI=1S/C16H20BrN5O5S2/c1-9-6-14(28-11(9)4-5-27-3)29(25,26)22-16(24)21-13-8-10(17)7-12(19-13)20-15(23)18-2/h6-8H,4-5H2,1-3H3,(H4,18,19,20,21,22,23,24)
InChIKey 
OKYOPMCSUZGIPB-UHFFFAOYSA-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
PF00316

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_2839.

PDB 34

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)