Binder profile

CHEMBL4283840

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C47H70BN7O9

pchembl 7.77 ~17.0 nM

Mol. weight 887.93 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4283840
UniProt (similar protein): P00803
pchembl: 7.770 (~17.0 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 887.93 Da

LogP (Crippen) 2.82

H-bond donors 8

H-bond acceptors 10

TPSA 253.30 Å²

Rotatable bonds 23

Aromatic rings 2 / 6

Heavy atoms 64

Fraction sp³ C 0.62

Formula C47H70BN7O9

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 887.9
LogP ≤ 5 2.82
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 23
TPSA ≤ 140 Å² 253.3

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)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1

InChI

InChI=1S/C47H70BN7O9/c1-8-9-10-11-13-30-15-17-31(18-16-30)32-19-21-33(22-20-32)42(59)53-35(14-12-23-49)43(60)55-40(28(3)56)45(62)51-27(2)41(58)54-36(26-39(50)57)44(61)52-29(4)48-63-38-25-34-24-37(46(34,5)6)47(38,7)64-48/h15-22,27-29,34-38,40,56H,8-14,23-26,49H2,1-7H3,(H2,50,57)(H,51,62)(H,52,61)(H,53,59)(H,54,58)(H,55,60)/t27-,28+,29-,34-,35-,36-,37-,38?,40-,47-/m0/s1

InChIKey

BPIREZGHGUJOGZ-UVIFPVDUSA-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 CHEMBL4283840 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4283840”) →

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)