PDB Entry (4qq6) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4qq6 | Resolution: 1.75 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: Survival motor neuron protein | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: Q16637 (SMN_HUMAN) | Organism: Homo sapiens |
Gene Symbol: SMN1 | Gene ID: 6606 |
Pocket Descriptors | |
Volume: 107.968 | Depth: 9.54149 |
Hydrophobicity: 0.795918 | Drug Score: 0.581319 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine | ||
HET ID: 36X | PubChem: 904112 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: N=c1c2CCCc2n(c2c1CCC2)C | ||
Standard InChI: InChI=1S/C12H16N2/c1-14-10-6-2-4-8(10)12(13)9-5-3-7-11(9)14/h13H,2-7H2,1H3 | ||
Molecular Formula: C12H16N2 | Mol. Weight: 188.26884 | Heavy Atoms: 14 |
Charge: 0 | Is Chiral: False | logP: 1.5817 |
HBD: 1 | HBA: 2 | TPSA: 28.78 |
#Bonds: 16 | #Rotatable Bonds: 0 | Shape Complexity: 0.5833333 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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