Ligand profile

CHEMBL4515056

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₁₉H₂₀N₆O₇S
Mol. weight 476.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4515056
UniProt (similar protein)
P22102
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 476.47 Da
LogP (Crippen) 0.21
H-bond donors 6
H-bond acceptors 8
TPSA 211.57 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 33
Fraction sp³ C 0.26
Formula C₁₉H₂₀N₆O₇S

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 211.6
  • −1 ≤ LogP ≤ 5 0.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 476.5
  • LogP ≤ 5 0.21
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 211.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChI 
InChI=1S/C19H20N6O7S/c1-25(7-8-6-9-14(21-8)23-19(20)24-15(9)28)17(30)12-4-3-11(33-12)16(29)22-10(18(31)32)2-5-13(26)27/h3-4,6,10H,2,5,7H2,1H3,(H,22,29)(H,26,27)(H,31,32)(H4,20,21,23,24,28)/t10-/m0/s1
InChIKey 
BKUDPRADHAQHKH-JTQLQIEISA-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
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00551

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_03811.

PDB 23

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

Ligand PDB entry

ChEMBL 73

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)