Binder profile

CHEMBL3934222

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C48H70BN7O9
pchembl 7.75 ~17.8 nM
Mol. weight 899.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3934222
UniProt (similar protein)
P00803
pchembl
7.750 (~17.8 nM)
Target protein
PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 899.94 Da
LogP (Crippen) 2.77
H-bond donors 7
H-bond acceptors 10
TPSA 244.51 Ų
Rotatable bonds 20
Aromatic rings 2 / 7
Heavy atoms 65
Fraction sp³ C 0.62
Formula C48H70BN7O9

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 899.9
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 244.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCc1ccc(-c2ccc(C(=O)N3CC(CN)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@H](C)O)cc2)cc1
InChI 
InChI=1S/C48H70BN7O9/c1-8-9-10-11-12-30-13-15-32(16-14-30)33-17-19-34(20-18-33)46(63)56-26-31(25-50)21-37(56)44(61)55-41(28(3)57)45(62)52-27(2)42(59)54-36(24-40(51)58)43(60)53-29(4)49-64-39-23-35-22-38(47(35,5)6)48(39,7)65-49/h13-20,27-29,31,35-39,41,57H,8-12,21-26,50H2,1-7H3,(H2,51,58)(H,52,62)(H,53,60)(H,54,59)(H,55,61)/t27-,28-,29-,31?,35-,36-,37-,38-,39+,41-,48-/m0/s1
InChIKey 
SXLSBBLEGQOAPM-XZTGLORVSA-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.

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)