Binder profile

CHEMBL4280228

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C44H63BN10O10

pchembl 6.30 ~501.2 nM

Mol. weight 902.86 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4280228
UniProt (similar protein): P00803
pchembl: 6.300 (~501.2 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 902.86 Da

LogP (Crippen) -0.00

H-bond donors 7

H-bond acceptors 15

TPSA 272.15 Å²

Rotatable bonds 18

Aromatic rings 3 / 7

Heavy atoms 65

Fraction sp³ C 0.59

Formula C44H63BN10O10

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 902.9
LogP ≤ 5 -0.00
H-bond donors ≤ 5 7
H-bond acceptors ≤ 10 15

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 272.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCc1ccc(-n2cc(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)ccc2=O)cc1

InChI

InChI=1S/C44H63BN10O10/c1-5-6-7-8-10-29-12-15-32(16-13-29)55-24-30(14-17-38(55)57)41(59)49-34(11-9-18-46)42(60)51-39(27(3)56)44(62)47-26(2)40(58)50-35-21-31-25-54(53-52-31)19-20-63-33-22-36-37(23-33)65-45(64-36)28(4)48-43(35)61/h12-17,24-28,33-37,39,56H,5-11,18-23,46H2,1-4H3,(H,47,62)(H,48,61)(H,49,59)(H,50,58)(H,51,60)/t26-,27+,28-,33-,34-,35-,36+,37-,39-/m0/s1

InChIKey

FCNGHFRZRPPJCN-LWDSJLMXSA-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 CHEMBL4280228 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4280228”) →

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)