Ligand profile

NWS

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog PDB 6q32 UniProt Q39054 Formula C₂₀H₂₆MoN₁₀O₁₅P₂S₂
Mol. weight 868.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NWS
PDB
6q32
UniProt (similar protein)
Q39054
Target protein
KP13_01986

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 868.51 Da
LogP (Crippen) -2.05
H-bond donors 11
H-bond acceptors 22
TPSA 384.19 Ų
Rotatable bonds 9
Aromatic rings 3 / 7
Heavy atoms 50
Fraction sp³ C 0.45
Formula C₂₀H₂₆MoN₁₀O₁₅P₂S₂

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 384.2
  • −1 ≤ LogP ≤ 5 -2.05
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 868.5
  • LogP ≤ 5 -2.05
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 384.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C5=C([C@H]6[C@@H](O4)NC7=C(N6)C(=O)NC(=N7)N)S[Mo](=O)(S5)(O)O)O)O)N
InChI 
InChI=1S/C20H26N10O12P2S2.Mo.2H2O.O/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15;;;;/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33);;2*1H2;/q;+4;;;/p-4/t5-,6-,7+,10-,11-,18-,19-;;;;/m1..../s1
InChIKey 
JFCKNKBKLSSQDE-NKWKRPJXSA-J

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00994' 'PF03453' 'PF03454

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_01986.

PDB 9

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)