Ligand profile
SHN
Ligand co-crystallized with a similar protein (Protein Data Bank).
Bound to: VK055_4401 — cysG
Identifiers
Database identifiers and provenance.
- Ligand ID
SHN- PDB
6p5x- UniProt (similar protein)
P25924- Target protein
- VK055_4401
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
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 355.8
- −1 ≤ LogP ≤ 5 4.69
- MW ≤ 500 Da 862.8
- LogP ≤ 5 4.69
- H-bond donors ≤ 5 10
- H-bond acceptors ≤ 10 10
- Rotatable bonds ≤ 10 20
- TPSA ≤ 140 Ų 355.8
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
CC1(/c/2c/c3n/c(c\c4c(c(c([nH]4)cc5nc(/cc(\[nH]2)/C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)/C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)OCC1(/c/2c/c3n/c(c\c4c(c(c([nH]4)cc5nc(/cc(\[nH]2)/C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)/C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O
InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
KWIZRXMMFRBUML-UHFFFAOYSA-NKWIZRXMMFRBUML-UHFFFAOYSA-N
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
- PF00590' 'PF10414' 'PF13241' 'PF14824
External resources
Open this ligand in third-party databases and cheminformatics tools.
- PDB RCSB ligand SHN →
- PDB RCSB structure 6p5x →
- UniProt UniProt P25924 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “SHN”) →
Other ligands for this protein
Quick navigation to other ligands bound to VK055_4401.