Binder profile

CHEMBL4291540

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C40H59BN10O9

pchembl 7.39 ~40.7 nM

Mol. weight 834.78 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4291540
UniProt (similar protein): P00803
pchembl: 7.390 (~40.7 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 834.78 Da

LogP (Crippen) -0.56

H-bond donors 7

H-bond acceptors 14

TPSA 263.04 Å²

Rotatable bonds 16

Aromatic rings 2 / 6

Heavy atoms 60

Fraction sp³ C 0.65

Formula C40H59BN10O9

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.

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 834.8
LogP ≤ 5 -0.56
H-bond donors ≤ 5 7
H-bond acceptors ≤ 10 14

Veber's rules Fail

Rotatable bonds ≤ 10 16
TPSA ≤ 140 Å² 263.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCC#Cc1cncc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]2Cc3cn(nn3)CCO[C@@H]3C[C@@H]4OB(O[C@@H]4C3)[C@H](C)NC2=O)[C@@H](C)O)c1

InChI

InChI=1S/C40H59BN10O9/c1-5-6-7-8-9-10-12-27-17-28(22-43-21-27)37(54)46-31(13-11-14-42)38(55)48-35(25(3)52)40(57)44-24(2)36(53)47-32-18-29-23-51(50-49-29)15-16-58-30-19-33-34(20-30)60-41(59-33)26(4)45-39(32)56/h17,21-26,30-35,52H,5-9,11,13-16,18-20,42H2,1-4H3,(H,44,57)(H,45,56)(H,46,54)(H,47,53)(H,48,55)/t24-,25+,26-,30-,31-,32-,33+,34-,35-/m0/s1

InChIKey

PGFMEUYRURDBCW-NIEHLRGMSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF10502

External resources

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

ChEMBL ChEMBL compound CHEMBL4291540 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4291540”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1303.

PDB 2

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

Ligand PDB entry

ChEMBL 27

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)