Ligand profile

CHEMBL1765363

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1677 — tyrosine phosphatase family protein

Via homolog UniProt P96830 Formula C₃₂H₃₈FN₅O₆S

pchembl 6.82 ~151.4 nM

Mol. weight 639.75 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1765363
UniProt (similar protein): P96830
pchembl: 6.820 (~151.4 nM)
Target protein: VK055_1677

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 639.75 Da

LogP (Crippen) 6.24

H-bond donors 2

H-bond acceptors 9

TPSA 149.44 Å²

Rotatable bonds 15

Aromatic rings 4 / 5

Heavy atoms 45

Fraction sp³ C 0.44

Formula C₃₂H₃₈FN₅O₆S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 149.4
−1 ≤ LogP ≤ 5 6.24

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 639.7
LogP ≤ 5 6.24
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 15
TPSA ≤ 140 Å² 149.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(F)ccc1S(=O)(=O)NCCCCCCn1cc(COc2ccc(-c3cc(C(=O)O)no3)c(C3CCCCC3)c2)nn1

InChI

InChI=1S/C32H38FN5O6S/c1-22-17-24(33)11-14-31(22)45(41,42)34-15-7-2-3-8-16-38-20-25(35-37-38)21-43-26-12-13-27(30-19-29(32(39)40)36-44-30)28(18-26)23-9-5-4-6-10-23/h11-14,17-20,23,34H,2-10,15-16,21H2,1H3,(H,39,40)

InChIKey

IPTMSHPJFXKCBT-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: ChEMBL
Binding sites: PF13350

External resources

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

ChEMBL ChEMBL compound CHEMBL1765363 →
UniProt UniProt P96830 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1765363”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1677.

ChEMBL 75

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)