Binder profile

CHEMBL4279276

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C45H65BN10O8

pchembl 6.98 ~104.7 nM

Mol. weight 884.89 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4279276
UniProt (similar protein): P00803
pchembl: 6.980 (~104.7 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 884.89 Da

LogP (Crippen) 1.04

H-bond donors 7

H-bond acceptors 13

TPSA 244.16 Å²

Rotatable bonds 18

Aromatic rings 3 / 7

Heavy atoms 64

Fraction sp³ C 0.58

Formula C45H65BN10O8

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 884.9
LogP ≤ 5 1.04
H-bond donors ≤ 5 7
H-bond acceptors ≤ 10 13

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 244.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)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/C45H65BN10O8/c1-5-6-7-8-11-31-13-15-32(16-14-31)33-17-19-34(20-18-33)42(59)50-36(12-9-21-47)43(60)52-40(29(3)57)45(62)48-28(2)41(58)51-37-24-35-25-56(54-53-35)23-10-22-55-26-38-39(27-55)64-46(63-38)30(4)49-44(37)61/h13-20,25,28-30,36-40,57H,5-12,21-24,26-27,47H2,1-4H3,(H,48,62)(H,49,61)(H,50,59)(H,51,58)(H,52,60)/t28-,29+,30-,36-,37-,38-,39+,40-/m0/s1

InChIKey

CMXCTSVJVGPBHP-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 CHEMBL4279276 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4279276”) →

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)