Binder profile

CHEMBL4280386

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C44H63BN10O8

pchembl 6.98 ~104.7 nM

Mol. weight 870.86 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4280386
UniProt (similar protein): P00803
pchembl: 6.980 (~104.7 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 870.86 Da

LogP (Crippen) 0.65

H-bond donors 7

H-bond acceptors 13

TPSA 244.16 Å²

Rotatable bonds 18

Aromatic rings 3 / 7

Heavy atoms 63

Fraction sp³ C 0.57

Formula C44H63BN10O8

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 870.9
LogP ≤ 5 0.65
H-bond donors ≤ 5 7
H-bond acceptors ≤ 10 13

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 244.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1

InChI

InChI=1S/C44H63BN10O8/c1-5-6-7-8-10-30-12-14-31(15-13-30)32-16-18-33(19-17-32)41(58)49-35(11-9-20-46)42(59)51-39(28(3)56)44(61)47-27(2)40(57)50-36-23-34-24-55(53-52-34)22-21-54-25-37-38(26-54)63-45(62-37)29(4)48-43(36)60/h12-19,24,27-29,35-39,56H,5-11,20-23,25-26,46H2,1-4H3,(H,47,61)(H,48,60)(H,49,58)(H,50,57)(H,51,59)/t27-,28+,29-,35-,36-,37-,38+,39-/m0/s1

InChIKey

AQWAMSQUPMXIIA-JLGVQSOYSA-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 CHEMBL4280386 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4280386”) →

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)