Binder profile

CHEMBL4282334

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C45H64BN9O9

pchembl 6.76 ~173.8 nM

Mol. weight 885.87 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4282334
UniProt (similar protein): P00803
pchembl: 6.760 (~173.8 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 885.87 Da

LogP (Crippen) 1.51

H-bond donors 7

H-bond acceptors 13

TPSA 250.15 Å²

Rotatable bonds 18

Aromatic rings 3 / 7

Heavy atoms 64

Fraction sp³ C 0.58

Formula C45H64BN9O9

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 885.9
LogP ≤ 5 1.51
H-bond donors ≤ 5 7
H-bond acceptors ≤ 10 13

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 250.1

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)CCO[C@@H]4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1

InChI

InChI=1S/C45H64BN9O9/c1-5-6-7-8-10-30-12-14-31(15-13-30)32-16-18-33(19-17-32)42(58)50-36(11-9-20-47)43(59)52-40(28(3)56)45(61)48-27(2)41(57)51-37-23-34-26-55(54-53-34)21-22-62-35-24-38-39(25-35)64-46(63-38)29(4)49-44(37)60/h12-19,26-29,35-40,56H,5-11,20-25,47H2,1-4H3,(H,48,61)(H,49,60)(H,50,58)(H,51,57)(H,52,59)/t27-,28+,29-,35-,36-,37-,38+,39-,40-/m0/s1

InChIKey

UYYDYDUMCJEUAY-SCIPOGDUSA-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 CHEMBL4282334 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4282334”) →

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)