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BDBM50363969 CHEMBL1949734

SMILES: [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6@H]-2-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c3ccc(-[#8])cc3)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccc4ccccc4c3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6]-1=O

InChI Key: InChIKey=ATUUWCUJPAPSBQ-NHQJELGKSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50363969   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50363969
PNG
(CHEMBL1949734)
Show SMILES CN1[C@H](CCCNC(=O)CCCC(=O)NCCC[C@H]2N(C)C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
Show InChI InChI=1S/C77H98N18O14/c1-94-62(72(106)90-56(16-8-36-84-76(78)79)70(104)92-58(42-48-22-28-50-12-3-5-14-52(50)38-48)68(102)86-44-66(100)88-60(74(94)108)40-46-24-30-54(96)31-25-46)18-10-34-82-64(98)20-7-21-65(99)83-35-11-19-63-73(107)91-57(17-9-37-85-77(80)81)71(105)93-59(43-49-23-29-51-13-4-6-15-53(51)39-49)69(103)87-45-67(101)89-61(75(109)95(63)2)41-47-26-32-55(97)33-27-47/h3-6,12-15,22-33,38-39,56-63,96-97H,7-11,16-21,34-37,40-45H2,1-2H3,(H,82,98)(H,83,99)(H,86,102)(H,87,103)(H,88,100)(H,89,101)(H,90,106)(H,91,107)(H,92,104)(H,93,105)(H4,78,79,84)(H4,80,81,85)/t56-,57-,58-,59-,60+,61+,62+,63+/m0/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting


J Med Chem 54: 7648-62 (2011)


Article DOI: 10.1021/jm2009716
BindingDB Entry DOI: 10.7270/Q23T9HQV
More data for this
Ligand-Target Pair