Ligand profile

CHEMBL5723356

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3564 — oxalate/formate antiporter transporter family protein

Via homolog UniProt O60669 Formula C₂₆H₂₉ClN₄O₄S
pchembl 6.60 ~251.2 nM
Mol. weight 529.06 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5723356
UniProt (similar protein)
O60669
pchembl
6.600 (~251.2 nM)
Target protein
VK055_3564

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 529.06 Da
LogP (Crippen) 3.19
H-bond donors 1
H-bond acceptors 8
TPSA 97.43 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 36
Fraction sp³ C 0.38
Formula C₂₆H₂₉ClN₄O₄S

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 97.4
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 529.1
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 97.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21.Cl
InChI 
InChI=1S/C26H28N4O4S.ClH/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19;/h4-8,10,15,17,31H,9,11-14H2,1-3H3;1H/t17-;/m1./s1
InChIKey 
NFFGLQDNUHBVEY-UNTBIKODSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF07690

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_3564.

PDB 4

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

Ligand PDB entry

ChEMBL 1

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)