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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4 (CXCR4/SDF-1)' and Ligand = 'BDBM194584'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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/SDF-1)


(Rattus norvegicus (Rat))
BDBM194584
PNG
(US9205085, MSX-207)
Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C90H141N33O18S2/c91-35-5-3-17-59-75(130)117-64(18-4-6-36-92)84(139)123-43-13-24-70(123)83(138)120-66(46-51-28-33-56(125)34-29-51)79(134)116-61(21-10-40-108-88(101)102)74(129)114-63(23-12-42-110-90(104)141)77(132)121-68(81(136)111-58(71(94)126)19-8-38-106-86(97)98)48-142-143-49-69(82(137)119-65(45-50-26-31-55(124)32-27-50)78(133)115-62(73(128)113-59)22-11-41-109-89(103)140)122-80(135)67(47-52-25-30-53-14-1-2-15-54(53)44-52)118-76(131)60(20-9-39-107-87(99)100)112-72(127)57(93)16-7-37-105-85(95)96/h1-2,14-15,25-34,44,57-70,124-125H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,126)(H,111,136)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,135)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)(H3,104,110,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a<1n/an/an/an/an/an/a



Emory University

US Patent


Assay Description
A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...


US Patent US9205085 (2015)

More data for this
Ligand-Target Pair