Binder profile

CHEMBL3922978

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C47H67BN6O9

pchembl 7.92 ~12.0 nM

Mol. weight 870.90 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3922978
UniProt (similar protein): P00803
pchembl: 7.920 (~12.0 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 870.90 Da

LogP (Crippen) 3.58

H-bond donors 6

H-bond acceptors 9

TPSA 218.49 Å²

Rotatable bonds 19

Aromatic rings 2 / 7

Heavy atoms 63

Fraction sp³ C 0.62

Formula C47H67BN6O9

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 870.9
LogP ≤ 5 3.58
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 19
TPSA ≤ 140 Å² 218.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)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/C47H67BN6O9/c1-8-9-10-11-13-30-15-17-31(18-16-30)32-19-21-33(22-20-32)45(61)54-23-12-14-36(54)43(59)53-40(28(3)55)44(60)50-27(2)41(57)52-35(26-39(49)56)42(58)51-29(4)48-62-38-25-34-24-37(46(34,5)6)47(38,7)63-48/h15-22,27-29,34-38,40,55H,8-14,23-26H2,1-7H3,(H2,49,56)(H,50,60)(H,51,58)(H,52,57)(H,53,59)/t27-,28-,29-,34-,35-,36-,37-,38+,40-,47-/m0/s1

InChIKey

MFCQHFXDLFAHPD-VSODZVRKSA-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 CHEMBL3922978 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3922978”) →

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)