Binder profile

CHEMBL4283678

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C46H64BN11O9

pchembl 7.54 ~28.8 nM

Mol. weight 925.90 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4283678
UniProt (similar protein): P00803
pchembl: 7.540 (~28.8 nM)
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 925.90 Da

LogP (Crippen) 1.39

H-bond donors 8

H-bond acceptors 14

TPSA 278.83 Å²

Rotatable bonds 18

Aromatic rings 4 / 8

Heavy atoms 67

Fraction sp³ C 0.57

Formula C46H64BN11O9

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 925.9
LogP ≤ 5 1.39
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 14

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 278.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCc1ccc(-c2nc3cc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]4Cc5cn(nn5)CCO[C@@H]5C[C@@H]6OB(O[C@@H]6C5)[C@H](C)NC4=O)[C@@H](C)O)ccc3[nH]2)cc1

InChI

InChI=1S/C46H64BN11O9/c1-5-6-7-8-10-29-12-14-30(15-13-29)41-51-34-17-16-31(21-36(34)52-41)43(61)53-35(11-9-18-48)44(62)55-40(27(3)59)46(64)49-26(2)42(60)54-37-22-32-25-58(57-56-32)19-20-65-33-23-38-39(24-33)67-47(66-38)28(4)50-45(37)63/h12-17,21,25-28,33,35,37-40,59H,5-11,18-20,22-24,48H2,1-4H3,(H,49,64)(H,50,63)(H,51,52)(H,53,61)(H,54,60)(H,55,62)/t26-,27+,28-,33-,35-,37-,38+,39-,40-/m0/s1

InChIKey

KRRIUKUPFQEYPY-FVAICPFDSA-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 CHEMBL4283678 →
UniProt UniProt P00803 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4283678”) →

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)