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Compile Data Set for Download or QSAR

Found 79 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4 (CXCR4/SDF-1)'   
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))
BDBM194562
PNG
(US9205085, MSX- 193)
Show SMILES Fc1nccc(NCc2ccc(CNc3ccnc(F)n3)cc2)n1
Show InChI InChI=1S/C16H14F2N6/c17-15-19-7-5-13(23-15)21-9-11-1-2-12(4-3-11)10-22-14-6-8-20-16(18)24-14/h1-8H,9-10H2,(H,19,21,23)(H,20,22,24)
PDB

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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194570
PNG
(US9205085, MSX- 203)
Show SMILES [O-][N+](=O)c1cccc(NCc2ccc(CNc3cccc(c3)[N+]([O-])=O)cc2)c1
Show InChI InChI=1S/C20H18N4O4/c25-23(26)19-5-1-3-17(11-19)21-13-15-7-9-16(10-8-15)14-22-18-4-2-6-20(12-18)24(27)28/h1-12,21-22H,13-14H2
PDB

UniProtKB/SwissProt

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UniChem
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194569
PNG
(US9205085, MSX- 202)
Show SMILES OCc1ccc(CNc2ccccc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C14H14N2O3/c17-10-12-7-5-11(6-8-12)9-15-13-3-1-2-4-14(13)16(18)19/h1-8,15,17H,9-10H2
PDB

UniProtKB/SwissProt

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UniChem
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194568
PNG
(US9205085, MSX- 201)
Show SMILES COc1nc(NCc2ccc(CNc3ncc(F)c(OC)n3)cc2)ncc1F
Show InChI InChI=1S/C18H18F2N6O2/c1-27-15-13(19)9-23-17(25-15)21-7-11-3-5-12(6-4-11)8-22-18-24-10-14(20)16(26-18)28-2/h3-6,9-10H,7-8H2,1-2H3,(H,21,23,25)(H,22,24,26)
PDB

UniProtKB/SwissProt

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UniChem
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194565
PNG
(US9205085, MSX- 197)
Show SMILES Fc1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1
Show InChI InChI=1S/C17H16FN5/c18-15-6-7-16(22-12-15)21-10-13-2-4-14(5-3-13)11-23-17-19-8-1-9-20-17/h1-9,12H,10-11H2,(H,21,22)(H,19,20,23)
PDB

UniProtKB/SwissProt

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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194563
PNG
(US9205085, MSX- 194)
Show SMILES Fc1cc(F)nc(NCc2ccc(CNc3nc(F)cc(F)n3)cc2)n1
Show InChI InChI=1S/C16H12F4N6/c17-11-5-12(18)24-15(23-11)21-7-9-1-2-10(4-3-9)8-22-16-25-13(19)6-14(20)26-16/h1-6H,7-8H2,(H,21,23,24)(H,22,25,26)
PDB

UniProtKB/SwissProt

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UniChem
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194583
PNG
(US9205085, MSX- 222)
Show SMILES Fc1cccc(NCc2ccc(CNc3ncccn3)cc2)n1
Show InChI InChI=1S/C17H16FN5/c18-15-3-1-4-16(23-15)21-11-13-5-7-14(8-6-13)12-22-17-19-9-2-10-20-17/h1-10H,11-12H2,(H,21,23)(H,19,20,22)
PDB

UniProtKB/SwissProt

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UniChem
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194561
PNG
(US9205085, MSX- 192)
Show SMILES Fc1cnc(NCc2ccc(CNc3ncc(F)c(Cl)n3)cc2)nc1Cl
Show InChI InChI=1S/C16H12Cl2F2N6/c17-13-11(19)7-23-15(25-13)21-5-9-1-2-10(4-3-9)6-22-16-24-8-12(20)14(18)26-16/h1-4,7-8H,5-6H2,(H,21,23,25)(H,22,24,26)
PDB

UniProtKB/SwissProt

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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194573
PNG
(US9205085, MSX- 207)
Show SMILES FCc1ccc(CNc2ncccn2)cc1
Show InChI InChI=1S/C12H12FN3/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12/h1-7H,8-9H2,(H,14,15,16)
PDB

UniProtKB/SwissProt

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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194521
PNG
(US9205085, MSX- 205)
Show SMILES COc1cccc(NCc2ccc(CNc3cccc(OC)c3)cc2)c1
Show InChI InChI=1S/C22H24N2O2/c1-25-21-7-3-5-19(13-21)23-15-17-9-11-18(12-10-17)16-24-20-6-4-8-22(14-20)26-2/h3-14,23-24H,15-16H2,1-2H3
PDB

UniProtKB/SwissProt

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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194582
PNG
(US9205085, MSX- 221)
Show SMILES Clc1cccc(NCc2ccc(CNc3ncccn3)cc2)n1
Show InChI InChI=1S/C17H16ClN5/c18-15-3-1-4-16(23-15)21-11-13-5-7-14(8-6-13)12-22-17-19-9-2-10-20-17/h1-10H,11-12H2,(H,21,23)(H,19,20,22)
PDB

UniProtKB/SwissProt

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UniChem
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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
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

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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
PDB

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Article
PubMed
n/an/a 4.30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FLIP...


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194518
PNG
(BDBM194554 | US9205085, MSX- 183)
Show SMILES Fc1ccccc1NCc1ccc(CNc2ccccc2F)cc1
Show InChI InChI=1S/C20H18F2N2/c21-17-5-1-3-7-19(17)23-13-15-9-11-16(12-10-15)14-24-20-8-4-2-6-18(20)22/h1-12,23-24H,13-14H2
PDB

UniProtKB/SwissProt

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n/an/a<10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194559
PNG
(US9205085, MSX- 190)
Show SMILES Clc1nc(Cl)nc(NCc2ccc(CNc3nc(Cl)nc(Cl)n3)cc2)n1
Show InChI InChI=1S/C14H10Cl4N8/c15-9-21-10(16)24-13(23-9)19-5-7-1-2-8(4-3-7)6-20-14-25-11(17)22-12(18)26-14/h1-4H,5-6H2,(H,19,21,23,24)(H,20,22,25,26)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a 10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194572
PNG
(US9205085, MSX- 206)
Show SMILES COc1ccccc1NCc1ccc(CNc2ccccc2OC)cc1
Show InChI InChI=1S/C22H24N2O2/c1-25-21-9-5-3-7-19(21)23-15-17-11-13-18(14-12-17)16-24-20-8-4-6-10-22(20)26-2/h3-14,23-24H,15-16H2,1-2H3
PDB

UniProtKB/SwissProt

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PC sid
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AffyNet 
US Patent
n/an/a 10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194544
PNG
(US9205085, MSX- 172)
Show SMILES Cc1c(C)c(CNc2ccccc2)c(C)c(C)c1CNc1ccccc1
Show InChI InChI=1S/C24H28N2/c1-17-18(2)24(16-26-22-13-9-6-10-14-22)20(4)19(3)23(17)15-25-21-11-7-5-8-12-21/h5-14,25-26H,15-16H2,1-4H3
PDB

UniProtKB/SwissProt

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n/an/a 10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194538
PNG
(US9205085, MSX- 163)
Show SMILES C(Nc1cccnc1)c1ccc(CNc2cccnc2)cc1
Show InChI InChI=1S/C18H18N4/c1-3-17(13-19-9-1)21-11-15-5-7-16(8-6-15)12-22-18-4-2-10-20-14-18/h1-10,13-14,21-22H,11-12H2
PDB

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n/an/a 10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194529
PNG
(US9205085, MSX- 139)
Show SMILES Cc1ccc(NCc2ccc(CNc3ccc(C)cc3)cc2)cc1
Show InChI InChI=1S/C22H24N2/c1-17-3-11-21(12-4-17)23-15-19-7-9-20(10-8-19)16-24-22-13-5-18(2)6-14-22/h3-14,23-24H,15-16H2,1-2H3
PDB

UniProtKB/SwissProt

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n/an/a 10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194522
PNG
(US9205085, MSX- 125)
Show SMILES COc1ccc(NCc2ccc(CNc3ccc(OC)cc3)cc2)cc1
Show InChI InChI=1S/C22H24N2O2/c1-25-21-11-7-19(8-12-21)23-15-17-3-5-18(6-4-17)16-24-20-9-13-22(26-2)14-10-20/h3-14,23-24H,15-16H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
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PC sid
UniChem
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n/an/a>10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194520
PNG
(US9205085, MSX- 200)
Show SMILES COc1ccnc(NCc2ccc(CNc3nccc(OC)n3)cc2)n1
Show InChI InChI=1S/C18H20N6O2/c1-25-15-7-9-19-17(23-15)21-11-13-3-5-14(6-4-13)12-22-18-20-10-8-16(24-18)26-2/h3-10H,11-12H2,1-2H3,(H,19,21,23)(H,20,22,24)
PDB

UniProtKB/SwissProt

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UniChem
AffyNet 
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n/an/a 10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194519
PNG
(US9205085, MSX- 195)
Show SMILES C(Nc1ccccc1)c1ccc(CNc2ncccn2)cc1
Show InChI InChI=1S/C18H18N4/c1-2-5-17(6-3-1)21-13-15-7-9-16(10-8-15)14-22-18-19-11-4-12-20-18/h1-12,21H,13-14H2,(H,19,20,22)
PDB

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n/an/a 10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194518
PNG
(BDBM194554 | US9205085, MSX- 183)
Show SMILES Fc1ccccc1NCc1ccc(CNc2ccccc2F)cc1
Show InChI InChI=1S/C20H18F2N2/c21-17-5-1-3-7-19(17)23-13-15-9-11-16(12-10-15)14-24-20-8-4-2-6-18(20)22/h1-12,23-24H,13-14H2
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194514
PNG
(US9205085, MSX- 146)
Show SMILES C(Nc1ccccc1)c1cccc(CNc2ccccc2)c1
Show InChI InChI=1S/C20H20N2/c1-3-10-19(11-4-1)21-15-17-8-7-9-18(14-17)16-22-20-12-5-2-6-13-20/h1-14,21-22H,15-16H2
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194513
PNG
(US9205085, MSX- 135)
Show SMILES C(Nc1ccccc1)c1ccc(CNc2ccccc2)cc1
Show InChI InChI=1S/C20H20N2/c1-3-7-19(8-4-1)21-15-17-11-13-18(14-12-17)16-22-20-9-5-2-6-10-20/h1-14,21-22H,15-16H2
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194512
PNG
(US9205085, MSX- 134)
Show SMILES C(Nc1ccccn1)c1cccc(CNc2ccccn2)c1
Show InChI InChI=1S/C18H18N4/c1-3-10-19-17(8-1)21-13-15-6-5-7-16(12-15)14-22-18-9-2-4-11-20-18/h1-12H,13-14H2,(H,19,21)(H,20,22)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194511
PNG
(US9205085, MSX- 123)
Show SMILES OCc1ccc(CNc2ncccn2)cc1
Show InChI InChI=1S/C12H13N3O/c16-9-11-4-2-10(3-5-11)8-15-12-13-6-1-7-14-12/h1-7,16H,8-9H2,(H,13,14,15)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194510
PNG
(US9205085, MSX- 122)
Show SMILES C(Nc1ncccn1)c1ccc(CNc2ncccn2)cc1
Show InChI InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50225415
PNG
(CHEMBL237830 | N,N'-di-2-pyridinyl-1,4-benzenedime...)
Show SMILES C(Nc1ccccn1)c1ccc(CNc2ccccn2)cc1
Show InChI InChI=1S/C18H18N4/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-12H,13-14H2,(H,19,21)(H,20,22)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194530
PNG
(US9205085, MSX- 140)
Show SMILES CCc1ccc(NCc2ccc(CNc3ccc(CC)cc3)cc2)cc1
Show InChI InChI=1S/C24H28N2/c1-3-19-9-13-23(14-10-19)25-17-21-5-7-22(8-6-21)18-26-24-15-11-20(4-2)12-16-24/h5-16,25-26H,3-4,17-18H2,1-2H3
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n/an/a 10n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194581
PNG
(US9205085, MSX- 219)
Show SMILES Clc1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1
Show InChI InChI=1S/C17H16ClN5/c18-15-6-7-16(22-12-15)21-10-13-2-4-14(5-3-13)11-23-17-19-8-1-9-20-17/h1-9,12H,10-11H2,(H,21,22)(H,19,20,23)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194575
PNG
(US9205085, MSX- 209)
Show SMILES C(Nc1ncccn1)c1ccc(COc2ccccc2)cc1
Show InChI InChI=1S/C18H17N3O/c1-2-5-17(6-3-1)22-14-16-9-7-15(8-10-16)13-21-18-19-11-4-12-20-18/h1-12H,13-14H2,(H,19,20,21)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 11n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 29n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in rat IR983F cells assessed as inhibition of CXCL12-induced cell migration


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 55n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194578
PNG
(US9205085, MSX- 212)
Show SMILES C(Nc1ncccn1)c1ccc(COc2ccccn2)cc1
Show InChI InChI=1S/C17H16N4O/c1-2-9-18-16(4-1)22-13-15-7-5-14(6-8-15)12-21-17-19-10-3-11-20-17/h1-11H,12-13H2,(H,19,20,21)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194541
PNG
(US9205085, MSX- 167)
Show SMILES O=C(Nc1ccccc1)c1cc(CNc2ccccc2)cc(CNc2ccccc2)c1
Show InChI InChI=1S/C27H25N3O/c31-27(30-26-14-8-3-9-15-26)23-17-21(19-28-24-10-4-1-5-11-24)16-22(18-23)20-29-25-12-6-2-7-13-25/h1-18,28-29H,19-20H2,(H,30,31)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194574
PNG
(US9205085, MSX- 208)
Show SMILES COCc1ccc(CNc2ncccn2)cc1
Show InChI InChI=1S/C13H15N3O/c1-17-10-12-5-3-11(4-6-12)9-16-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3,(H,14,15,16)
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n/an/a 100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194580
PNG
(US9205085, MSX- 214)
Show SMILES OC(=O)c1cccc(NCc2ccc(CNc3ccccc3)cc2)c1
Show InChI InChI=1S/C21H20N2O2/c24-21(25)18-5-4-8-20(13-18)23-15-17-11-9-16(10-12-17)14-22-19-6-2-1-3-7-19/h1-13,22-23H,14-15H2,(H,24,25)
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n/an/a 100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194566
PNG
(US9205085, MSX- 198)
Show SMILES C(Nc1ccccn1)c1ccc(CNc2ncccn2)cc1
Show InChI InChI=1S/C17H17N5/c1-2-9-18-16(4-1)21-12-14-5-7-15(8-6-14)13-22-17-19-10-3-11-20-17/h1-11H,12-13H2,(H,18,21)(H,19,20,22)
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194564
PNG
(US9205085, MSX- 196)
Show SMILES Fc1ccccc1NCc1ccc(CNc2ncccn2)cc1
Show InChI InChI=1S/C18H17FN4/c19-16-4-1-2-5-17(16)22-12-14-6-8-15(9-7-14)13-23-18-20-10-3-11-21-18/h1-11,22H,12-13H2,(H,20,21,23)
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n/an/a 100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194560
PNG
(US9205085, MSX- 191)
Show SMILES Fc1nc(F)nc(NCc2ccc(CNc3nc(F)nc(F)n3)cc2)n1
Show InChI InChI=1S/C14H10F4N8/c15-9-21-10(16)24-13(23-9)19-5-7-1-2-8(4-3-7)6-20-14-25-11(17)22-12(18)26-14/h1-4H,5-6H2,(H,19,21,23,24)(H,20,22,25,26)
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n/an/a 100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194539
PNG
(US9205085, MSX- 164)
Show SMILES CN(Cc1ccc(CN(C)c2ccccc2)cc1)c1ccccc1
Show InChI InChI=1S/C22H24N2/c1-23(21-9-5-3-6-10-21)17-19-13-15-20(16-14-19)18-24(2)22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194542
PNG
(US9205085, MSX- 170)
Show SMILES C(Cc1ccc(CCNc2ccccc2)cc1)Nc1ccccc1
Show InChI InChI=1S/C22H24N2/c1-3-7-21(8-4-1)23-17-15-19-11-13-20(14-12-19)16-18-24-22-9-5-2-6-10-22/h1-14,23-24H,15-18H2
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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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194556
PNG
(US9205085, MSX- 185)
Show SMILES Cc1ccc(NCc2ccc(CNc3ccc(F)cn3)cc2)nc1
Show InChI InChI=1S/C19H19FN4/c1-14-2-8-18(21-10-14)22-11-15-3-5-16(6-4-15)12-23-19-9-7-17(20)13-24-19/h2-10,13H,11-12H2,1H3,(H,21,22)(H,23,24)
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n/an/a<100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194555
PNG
(US9205085, MSX- 184)
Show SMILES Fc1cccc(NCc2ccc(CNc3cccc(F)c3)cc2)c1
Show InChI InChI=1S/C20H18F2N2/c21-17-3-1-5-19(11-17)23-13-15-7-9-16(10-8-15)14-24-20-6-2-4-18(22)12-20/h1-12,23-24H,13-14H2
PDB

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UniChem
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US Patent
n/an/a>100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194517
PNG
(US9205085, MSX- 173)
Show SMILES Cc1cc(CNc2ccccc2)c(C)cc1CNc1ccccc1
Show InChI InChI=1S/C22H24N2/c1-17-13-20(16-24-22-11-7-4-8-12-22)18(2)14-19(17)15-23-21-9-5-3-6-10-21/h3-14,23-24H,15-16H2,1-2H3
PDB

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UniChem
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US Patent
n/an/a>100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194516
PNG
(US9205085, MSX- 169)
Show SMILES CC(Nc1ccccc1)c1ccc(cc1)C(C)Nc1ccccc1
Show InChI InChI=1/C22H24N2/c1-17(23-21-9-5-3-6-10-21)19-13-15-20(16-14-19)18(2)24-22-11-7-4-8-12-22/h3-18,23-24H,1-2H3
PDB

UniProtKB/SwissProt

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AffyNet 
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UniChem
AffyNet 
US Patent
n/an/a<100n/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
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM194515
PNG
(US9205085, MSX- 168)
Show SMILES C(NCc1ccc(CNCc2ccccc2)cc1)c1ccccc1
Show InChI InChI=1S/C22H24N2/c1-3-7-19(8-4-1)15-23-17-21-11-13-22(14-12-21)18-24-16-20-9-5-2-6-10-20/h1-14,23-24H,15-18H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
n/an/a<100n/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
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