Binder profile

CHEMBL4291025

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C43H61BN10O8

pchembl 7.38 ~41.7 nM

Mol. weight 856.83 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4291025
UniProt (similar protein): P00803
pchembl: 7.380 (~41.7 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 856.83 Da

LogP (Crippen) 0.26

H-bond donors 7

H-bond acceptors 13

TPSA 244.16 Å²

Rotatable bonds 16

Aromatic rings 3 / 7

Heavy atoms 62

Fraction sp³ C 0.56

Formula C43H61BN10O8

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 856.8
LogP ≤ 5 0.26
H-bond donors ≤ 5 7
H-bond acceptors ≤ 10 13

Veber's rules Fail

Rotatable bonds ≤ 10 16
TPSA ≤ 140 Å² 244.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCc1ccc(-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)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1

InChI

InChI=1S/C43H61BN10O8/c1-5-6-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)40(57)48-34(10-7-19-45)41(58)50-38(27(3)55)43(60)46-26(2)39(56)49-35-22-33-23-54(52-51-33)21-8-20-53-24-36-37(25-53)62-44(61-36)28(4)47-42(35)59/h11-18,23,26-28,34-38,55H,5-10,19-22,24-25,45H2,1-4H3,(H,46,60)(H,47,59)(H,48,57)(H,49,56)(H,50,58)/t26-,27+,28-,34-,35-,36-,37+,38-/m0/s1

InChIKey

RLKUPXXZCAAQNH-YPVOOVPXSA-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 CHEMBL4291025 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4291025”) →

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)