Ligand
Ligand Name:   SML-8-73-1
Ligand Type:   non-polymer
Ligand ID:   COVPDB1484 PubChem:   136346978
Synonym(s):  
  •   chembl3958857
  • schembl16113018
  • bdbm50501345
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3958857
Canonical SMILES:   Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O
Standard InChI:   InChI=1S/C14H21ClN6O12P2/c15-3-7(22)17-1-2-30-34(26,27)33-35(28,29)31-4-6-9(23)10(24)13(32-6)21-5-18-8-11(21)19-14(16)20-12(8)25/h5-6,9-10,13,23-24H,1-4H2,(H,17,22)(H,26,27)(H,28,29)(H3,16,19,20,25)/t6-,9-,10-,13-/m1/s1
Molecular Formula:   C14H21ClN6O12P2 Mol. Weight:   562.03815 logP:   -2.0734
HBD:   7 HBA:   14
#Rotatable Bonds:   11 TPSA:   270.67

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
GTPase KRas P01116 (RASK_HUMAN) Homo sapiens (Human) 4NMM Y9Z
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