Binder profile

CHEMBL1784531

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C46H68N6O11

pchembl 7.41 ~38.9 nM

Mol. weight 881.08 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1784531
UniProt (similar protein): P00803
pchembl: 7.410 (~38.9 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 881.08 Da

LogP (Crippen) 3.82

H-bond donors 8

H-bond acceptors 10

TPSA 255.01 Å²

Rotatable bonds 23

Aromatic rings 2 / 3

Heavy atoms 63

Fraction sp³ C 0.59

Formula C46H68N6O11

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 881.1
LogP ≤ 5 3.82
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 23
TPSA ≤ 140 Å² 255.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O

InChI

InChI=1S/C46H68N6O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(56)51(4)36(28-53)44(60)48-29(2)42(58)47-27-40(57)52(5)41-32-21-23-38(55)34(26-32)33-24-31(20-22-37(33)54)25-35(46(62)63)50-43(59)30(3)49-45(41)61/h20-24,26,29-30,35-36,41,53-55H,6-19,25,27-28H2,1-5H3,(H,47,58)(H,48,60)(H,49,61)(H,50,59)(H,62,63)/t29-,30+,35+,36-,41+/m1/s1

InChIKey

HGWCKYGOWQEYSJ-JBWZRHCTSA-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 CHEMBL1784531 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1784531”) →

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)