Binder profile

CHEMBL4281328

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C47H65BN10O9

pchembl 6.65 ~223.9 nM

Mol. weight 924.91 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4281328
UniProt (similar protein): P00803
pchembl: 6.650 (~223.9 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 924.91 Da

LogP (Crippen) 1.99

H-bond donors 8

H-bond acceptors 13

TPSA 265.94 Å²

Rotatable bonds 18

Aromatic rings 4 / 8

Heavy atoms 67

Fraction sp³ C 0.55

Formula C47H65BN10O9

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 924.9
LogP ≤ 5 1.99
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 13

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 265.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCc1ccc(-c2c[nH]c3ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]4Cc5cn(nn5)CCO[C@@H]5C[C@@H]6OB(O[C@@H]6C5)[C@H](C)NC4=O)[C@@H](C)O)cc23)cc1

InChI

InChI=1S/C47H65BN10O9/c1-5-6-7-8-10-30-12-14-31(15-13-30)36-25-50-37-17-16-32(21-35(36)37)44(61)53-38(11-9-18-49)45(62)55-42(28(3)59)47(64)51-27(2)43(60)54-39-22-33-26-58(57-56-33)19-20-65-34-23-40-41(24-34)67-48(66-40)29(4)52-46(39)63/h12-17,21,25-29,34,38-42,50,59H,5-11,18-20,22-24,49H2,1-4H3,(H,51,64)(H,52,63)(H,53,61)(H,54,60)(H,55,62)/t27-,28+,29-,34-,38-,39-,40+,41-,42-/m0/s1

InChIKey

MDXZHMUASJQPFG-OEVHHBTPSA-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 CHEMBL4281328 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4281328”) →

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)