Ligand profile

CHEMBL607957

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₃₀H₃₅N₆O₁₅PS
pchembl 9.60 ~0.3 nM
Mol. weight 782.68 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL607957
UniProt (similar protein)
Q64737
pchembl
9.600 (~0.3 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 782.68 Da
LogP (Crippen) -1.10
H-bond donors 10
H-bond acceptors 15
TPSA 341.59 Ų
Rotatable bonds 17
Aromatic rings 3 / 4
Heavy atoms 53
Fraction sp³ C 0.37
Formula C₃₀H₃₅N₆O₁₅PS

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 341.6
  • −1 ≤ LogP ≤ 5 -1.10
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 782.7
  • LogP ≤ 5 -1.10
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 341.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(O)c2cc(CN(C(=O)CSCC(=O)NC3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChI 
InChI=1S/C30H35N6O15PS/c31-30-33-18-6-1-14(9-17(18)27(44)35-30)10-36(16-4-2-15(3-5-16)26(43)32-19(29(45)46)7-8-23(39)40)22(38)13-53-12-21(37)34-28-25(42)24(41)20(51-28)11-50-52(47,48)49/h1-6,9,19-20,24-25,28,41-42H,7-8,10-13H2,(H,32,43)(H,34,37)(H,39,40)(H,45,46)(H2,47,48,49)(H3,31,33,35,44)/t19-,20-,24-,25-,28?/m1/s1
InChIKey 
OYUXOLDYARBLBK-KPJLVZTBSA-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
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)