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BDBM50363972 CHEMBL1949737

SMILES: [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#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=RQRQLQJKRHGHKT-JUMVBTLLSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50363972   
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))
BDBM50363972
PNG
(CHEMBL1949737)
Show SMILES CN1[C@H](CCCNC(=O)CCCCC(=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/C78H100N18O14/c1-95-63(73(107)91-57(17-9-37-85-77(79)80)71(105)93-59(43-49-23-29-51-13-3-5-15-53(51)39-49)69(103)87-45-67(101)89-61(75(95)109)41-47-25-31-55(97)32-26-47)19-11-35-83-65(99)21-7-8-22-66(100)84-36-12-20-64-74(108)92-58(18-10-38-86-78(81)82)72(106)94-60(44-50-24-30-52-14-4-6-16-54(52)40-50)70(104)88-46-68(102)90-62(76(110)96(64)2)42-48-27-33-56(98)34-28-48/h3-6,13-16,23-34,39-40,57-64,97-98H,7-12,17-22,35-38,41-46H2,1-2H3,(H,83,99)(H,84,100)(H,87,103)(H,88,104)(H,89,101)(H,90,102)(H,91,107)(H,92,108)(H,93,105)(H,94,106)(H4,79,80,85)(H4,81,82,86)/t57-,58-,59-,60-,61+,62+,63+,64+/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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