Binder profile

CHEMBL3947604

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C38H56BN7O9

pchembl 8.22 ~6.0 nM

Mol. weight 765.72 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3947604
UniProt (similar protein): P00803
pchembl: 8.220 (~6.0 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 765.72 Da

LogP (Crippen) -0.49

H-bond donors 9

H-bond acceptors 10

TPSA 266.51 Å²

Rotatable bonds 20

Aromatic rings 2 / 3

Heavy atoms 55

Fraction sp³ C 0.53

Formula C38H56BN7O9

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 765.7
LogP ≤ 5 -0.49
H-bond donors ≤ 5 9
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 20
TPSA ≤ 140 Å² 266.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCc1ccc(-c2ccc(C(=O)N3CC(CN)C[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)B(O)O)[C@H](C)O)cc2)cc1

InChI

InChI=1S/C38H56BN7O9/c1-5-6-7-8-9-25-10-12-27(13-11-25)28-14-16-29(17-15-28)38(53)46-21-26(20-40)18-31(46)36(51)45-33(23(3)47)37(52)42-22(2)34(49)44-30(19-32(41)48)35(50)43-24(4)39(54)55/h10-17,22-24,26,30-31,33,47,54-55H,5-9,18-21,40H2,1-4H3,(H2,41,48)(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t22-,23-,24-,26?,30-,31-,33-/m0/s1

InChIKey

HDLDCBRJPXNIRS-MTSABUTBSA-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 CHEMBL3947604 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3947604”) →

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)