Ligand profile

1B3

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01784 — Prolyl-tRNA synthetase

Via homolog UniProt Q8ZDW5 Formula C₁₈H₁₈ClN₅O₄S
pchembl 9.15 ~0.7 nM
Mol. weight 435.89 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1B3
UniProt (similar protein)
Q8ZDW5
pchembl
9.150 (~0.7 nM)
Target protein
KP13_01784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.89 Da
LogP (Crippen) 1.05
H-bond donors 4
H-bond acceptors 8
TPSA 161.29 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.17
Formula C₁₈H₁₈ClN₅O₄S

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.

  • TPSA ≤ 90 Ų 161.3
  • −1 ≤ LogP ≤ 5 1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 435.9
  • LogP ≤ 5 1.05
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 161.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O
InChI 
InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1
InChIKey 
MSFGWBJSNPMREF-PSLIRLAXSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00587

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01784.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 20

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)