Binder profile

CHEMBL4282733

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C46H67BN12O8

pchembl 7.39 ~40.7 nM

Mol. weight 926.93 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4282733
UniProt (similar protein): P00803
pchembl: 7.390 (~40.7 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 926.93 Da

LogP (Crippen) 0.56

H-bond donors 9

H-bond acceptors 13

TPSA 280.04 Å²

Rotatable bonds 19

Aromatic rings 3 / 7

Heavy atoms 67

Fraction sp³ C 0.57

Formula C46H67BN12O8

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 3 violations

MW ≤ 500 Da 926.9
LogP ≤ 5 0.56
H-bond donors ≤ 5 9
H-bond acceptors ≤ 10 13

Veber's rules Fail

Rotatable bonds ≤ 10 19
TPSA ≤ 140 Å² 280.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1

InChI

InChI=1S/C46H67BN12O8/c1-5-6-7-8-11-31-13-15-32(16-14-31)33-17-19-34(20-18-33)42(62)53-36(12-9-21-50-46(48)49)43(63)55-40(29(3)60)45(65)51-28(2)41(61)54-37-24-35-25-59(57-56-35)23-10-22-58-26-38-39(27-58)67-47(66-38)30(4)52-44(37)64/h13-20,25,28-30,36-40,60H,5-12,21-24,26-27H2,1-4H3,(H,51,65)(H,52,64)(H,53,62)(H,54,61)(H,55,63)(H4,48,49,50)/t28-,29+,30-,36-,37-,38-,39+,40-/m0/s1

InChIKey

SQQGEMKUZOCOLP-PIILDUFLSA-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 CHEMBL4282733 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4282733”) →

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)