Binder profile

CHEMBL4294422

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C37H56BN7O9

pchembl 7.28 ~52.5 nM

Mol. weight 753.71 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4294422
UniProt (similar protein): P00803
pchembl: 7.280 (~52.5 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 753.71 Da

LogP (Crippen) -0.44

H-bond donors 10

H-bond acceptors 10

TPSA 275.30 Å²

Rotatable bonds 23

Aromatic rings 2 / 2

Heavy atoms 54

Fraction sp³ C 0.51

Formula C37H56BN7O9

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 753.7
LogP ≤ 5 -0.44
H-bond donors ≤ 5 10
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 23
TPSA ≤ 140 Å² 275.3

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](CC(N)=O)C(=O)N[C@@H](C)B(O)O)[C@@H](C)O)cc2)cc1

InChI

InChI=1S/C37H56BN7O9/c1-5-6-7-8-10-25-12-14-26(15-13-25)27-16-18-28(19-17-27)34(49)43-29(11-9-20-39)35(50)45-32(23(3)46)37(52)41-22(2)33(48)44-30(21-31(40)47)36(51)42-24(4)38(53)54/h12-19,22-24,29-30,32,46,53-54H,5-11,20-21,39H2,1-4H3,(H2,40,47)(H,41,52)(H,42,51)(H,43,49)(H,44,48)(H,45,50)/t22-,23+,24-,29-,30-,32-/m0/s1

InChIKey

PSCXNANAESOKRU-OIMAHRGNSA-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 CHEMBL4294422 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4294422”) →

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)