Ligand profile

CHEMBL5567754

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₃₈H₄₀BF₃N₁₀O₂S

Mol. weight 768.68 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5567754
UniProt (similar protein): Q99497
Target protein: KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 768.68 Da

LogP (Crippen) 6.01

H-bond donors 1

H-bond acceptors 10

TPSA 127.98 Å²

Rotatable bonds 9

Aromatic rings 4 / 8

Heavy atoms 55

Fraction sp³ C 0.39

Formula C₃₈H₄₀BF₃N₁₀O₂S

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 128.0
−1 ≤ LogP ≤ 5 6.01

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 768.7
LogP ≤ 5 6.01
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 10

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 128.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1=CC(C)=[N+]2C1=C(CCCCc1cn(-c3ccc(F)c(C(=O)N4CCc5nc(NC(=O)[C@@H]6CCN(C#N)C6)sc5C4)c3)nn1)c1c(C)cc(C)n1[B-]2(F)F

InChI

InChI=1S/C38H40BF3N10O2S/c1-22-15-24(3)51-34(22)29(35-23(2)16-25(4)52(35)39(51,41)42)8-6-5-7-27-19-50(47-46-27)28-9-10-31(40)30(17-28)37(54)49-14-12-32-33(20-49)55-38(44-32)45-36(53)26-11-13-48(18-26)21-43/h9-10,15-17,19,26H,5-8,11-14,18,20H2,1-4H3,(H,44,45,53)/t26-/m1/s1

InChIKey

OTNDJLDKJZUUSK-AREMUKBSSA-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 CHEMBL5567754 →
UniProt UniProt Q99497 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5567754”) →

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)