Ligand profile

CHEMBL3770496

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₃H₄₄FN₇O₄S

pchembl 7.47 ~33.9 nM

Mol. weight 653.82 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3770496
UniProt (similar protein): P06881
pchembl: 7.470 (~33.9 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 653.82 Da

LogP (Crippen) 3.33

H-bond donors 2

H-bond acceptors 7

TPSA 121.95 Å²

Rotatable bonds 7

Aromatic rings 3 / 6

Heavy atoms 46

Fraction sp³ C 0.55

Formula C₃₃H₄₄FN₇O₄S

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 121.9
−1 ≤ LogP ≤ 5 3.33

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 653.8
LogP ≤ 5 3.33
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 121.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

InChI

InChI=1S/C33H44FN7O4S/c1-23-18-24(19-25-22-35-37-31(23)25)20-29(32(42)40-12-8-26(9-13-40)38-10-4-3-5-11-38)36-33(43)41-16-14-39(15-17-41)30-7-6-27(21-28(30)34)46(2,44)45/h6-7,18-19,21-22,26,29H,3-5,8-17,20H2,1-2H3,(H,35,37)(H,36,43)/t29-/m1/s1

InChIKey

KKYNJIOUBAAALL-GDLZYMKVSA-N

Provenance

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

Method: LigQ domain
Source: ChEMBL
Binding sites: PF00214

External resources

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

ChEMBL ChEMBL compound CHEMBL3770496 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3770496”) →

Other ligands for this protein

Quick navigation to other ligands bound to P35318.

ChEMBL 99

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)