Binder profile

CHEMBL4287199

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C46H67BN10O8

pchembl 7.01 ~97.7 nM

Mol. weight 898.92 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4287199
UniProt (similar protein): P00803
pchembl: 7.010 (~97.7 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 898.92 Da

LogP (Crippen) 1.38

H-bond donors 6

H-bond acceptors 13

TPSA 235.37 Å²

Rotatable bonds 18

Aromatic rings 3 / 7

Heavy atoms 65

Fraction sp³ C 0.59

Formula C46H67BN10O8

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 898.9
LogP ≤ 5 1.38
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 13

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 235.4

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)[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/C46H67BN10O8/c1-6-7-8-9-12-32-14-16-33(17-15-32)34-18-20-35(21-19-34)43(60)51-37(13-10-22-48)46(63)55(5)41(30(3)58)45(62)49-29(2)42(59)52-38-25-36-26-57(54-53-36)24-11-23-56-27-39-40(28-56)65-47(64-39)31(4)50-44(38)61/h14-21,26,29-31,37-41,58H,6-13,22-25,27-28,48H2,1-5H3,(H,49,62)(H,50,61)(H,51,60)(H,52,59)/t29-,30+,31-,37-,38-,39-,40+,41-/m0/s1

InChIKey

LWIXRKNOLCNNAY-CTTJSTLNSA-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 CHEMBL4287199 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4287199”) →

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)