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Ligand

NameCHEMBL3138115
Molecular formulaC59H70B2Cl2Na4O10
IUPAC nametetrasodium;5-[1-[3-carboxylato-5-chloro-4-[[3-[hydroxy(oxido)boranyl]phenyl]methoxy]phenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-[[3-[hydroxy(oxido)boranyl]phenyl]methoxy]benzoate
Molecular weight1123.68
Hydrogen bond acceptor10
Hydrogen bond donor2
XlogPNone
SynonymsCosalane derivative
BDBM50095335
Inchi KeyABZNJZXRGKGMJC-OIFNYXQLSA-L
Inchi IDInChI=1S/C59H72B2Cl2O10.4Na/c1-35(2)10-6-11-36(3)49-20-21-50-46-19-18-42-26-37(22-24-58(42,4)51(46)23-25-59(49,50)5)12-9-17-45(40-29-47(56(64)65)54(52(62)31-40)72-33-38-13-7-15-43(27-38)60(68)69)41-30-48(57(66)67)55(53(63)32-41)73-34-39-14-8-16-44(28-39)61(70)71;;;;/h7-8,13-17,27-32,35-37,42,46,49-51,68,70H,6,9-12,18-26,33-34H2,1-5H3,(H,64,65)(H,66,67);;;;/q-2;4*+1/p-2/t36?,37-,42?,46-,49+,50-,51-,58-,59+;;;;/m0..../s1
PubChem CID76325891
ChEMBLCHEMBL3138115
IUPHARN/A
BindingDB50095335
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
1338C-C chemokine receptor type 1P32246CCR1Homo sapiens (Human)355

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