Binder profile

CHEMBL4290610

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C46H62BN11O8
pchembl 6.97 ~107.2 nM
Mol. weight 907.88 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4290610
UniProt (similar protein)
P00803
pchembl
6.970 (~107.2 nM)
Target protein
PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 907.88 Da
LogP (Crippen) 1.27
H-bond donors 7
H-bond acceptors 13
TPSA 246.82 Ų
Rotatable bonds 17
Aromatic rings 4 / 8
Heavy atoms 66
Fraction sp³ C 0.52
Formula C46H62BN11O8

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 3 violations
  • MW ≤ 500 Da 907.9
  • LogP ≤ 5 1.27
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 246.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)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/C46H62BN11O8/c1-5-6-7-8-10-31-11-13-32(14-12-31)33-15-17-34(18-16-33)43(61)53-37(21-35-23-48-27-49-35)45(63)54-41(29(3)59)46(64)50-28(2)42(60)52-38-22-36-24-58(56-55-36)20-9-19-57-25-39-40(26-57)66-47(65-39)30(4)51-44(38)62/h11-18,23-24,27-30,37-41,59H,5-10,19-22,25-26H2,1-4H3,(H,48,49)(H,50,64)(H,51,62)(H,52,60)(H,53,61)(H,54,63)/t28-,29+,30-,37-,38-,39-,40+,41-/m0/s1
InChIKey 
UYBQPUNOMCJBIP-DFPLNHTOSA-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)