Ligand profile

CHEMBL5567756

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₂₅H₂₉N₇O₅S₂

Mol. weight 571.69 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5567756
UniProt (similar protein): Q99497
Target protein: KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 571.69 Da

LogP (Crippen) 0.94

H-bond donors 1

H-bond acceptors 9

TPSA 147.02 Å²

Rotatable bonds 5

Aromatic rings 2 / 5

Heavy atoms 39

Fraction sp³ C 0.48

Formula C₂₅H₂₉N₇O₅S₂

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 147.0
−1 ≤ LogP ≤ 5 0.94

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 571.7
LogP ≤ 5 0.94
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 147.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4nc(NC(=O)[C@@H]5CCN(C#N)C5)sc4C3)c2)CC1

InChI

InChI=1S/C25H29N7O5S2/c1-17(33)30-9-11-32(12-10-30)39(36,37)20-4-2-3-18(13-20)24(35)31-8-6-21-22(15-31)38-25(27-21)28-23(34)19-5-7-29(14-19)16-26/h2-4,13,19H,5-12,14-15H2,1H3,(H,27,28,34)/t19-/m1/s1

InChIKey

YNWCMFCXOWNZOQ-LJQANCHMSA-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
Activity: Active
Binding sites: PF01965

External resources

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

ChEMBL ChEMBL compound CHEMBL5567756 →
UniProt UniProt Q99497 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5567756”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01084.

PDB 16

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

Ligand PDB entry

ChEMBL 37

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)