Binder profile

CHEMBL3957297

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C38H65BN6O9

pchembl 7.32 ~47.9 nM

Mol. weight 760.78 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3957297
UniProt (similar protein): P00803
pchembl: 7.320 (~47.9 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 760.78 Da

LogP (Crippen) 1.62

H-bond donors 6

H-bond acceptors 9

TPSA 218.49 Å²

Rotatable bonds 20

Aromatic rings 0 / 5

Heavy atoms 54

Fraction sp³ C 0.84

Formula C38H65BN6O9

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 760.8
LogP ≤ 5 1.62
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 20
TPSA ≤ 140 Å² 218.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@H](C)O

InChI

InChI=1S/C38H65BN6O9/c1-8-9-10-11-12-13-14-17-31(48)45-18-15-16-27(45)35(51)44-32(23(3)46)36(52)41-22(2)33(49)43-26(21-30(40)47)34(50)42-24(4)39-53-29-20-25-19-28(37(25,5)6)38(29,7)54-39/h22-29,32,46H,8-21H2,1-7H3,(H2,40,47)(H,41,52)(H,42,50)(H,43,49)(H,44,51)/t22-,23-,24-,25-,26-,27-,28-,29+,32-,38-/m0/s1

InChIKey

DFHZYIDNBPWGQT-FDSSAQMGSA-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 CHEMBL3957297 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3957297”) →

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)