Binder profile

CHEMBL3924425

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C46H70BN7O8

pchembl 6.96 ~109.6 nM

Mol. weight 859.92 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3924425
UniProt (similar protein): P00803
pchembl: 6.960 (~109.6 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 859.92 Da

LogP (Crippen) 2.90

H-bond donors 8

H-bond acceptors 10

TPSA 236.23 Å²

Rotatable bonds 22

Aromatic rings 2 / 6

Heavy atoms 62

Fraction sp³ C 0.63

Formula C46H70BN7O8

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 2 violations

MW ≤ 500 Da 859.9
LogP ≤ 5 2.90
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 22
TPSA ≤ 140 Å² 236.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@H](C)O)cc2)cc1

InChI

InChI=1S/C46H70BN7O8/c1-8-9-12-30-14-16-31(17-15-30)32-18-20-33(21-19-32)41(57)53-36(22-24-49)43(59)54-39(28(3)55)44(60)50-27(2)40(56)52-35(13-10-11-23-48)42(58)51-29(4)47-61-38-26-34-25-37(45(34,5)6)46(38,7)62-47/h14-21,27-29,34-39,55H,8-13,22-26,48-49H2,1-7H3,(H,50,60)(H,51,58)(H,52,56)(H,53,57)(H,54,59)/t27-,28-,29-,34-,35-,36-,37-,38+,39-,46-/m0/s1

InChIKey

GEYGNVDKVCBTHZ-CKMFNRHASA-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 CHEMBL3924425 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3924425”) →

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)