BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 651 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4'   
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


(Homo sapiens)
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
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 0.340n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells treated 15 mins before SDF1 challenge measured after 2 hrs by luminescenc...


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50225416
PNG
(CHEMBL393882 | TN-14003)
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](CCCN=C(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](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(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
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 in MDA-MB-231 cells


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 0.610n/an/an/an/an/an/a



National Institute of Infectious Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50347490
PNG
(CHEMBL1802333)
Show SMILES Fc1cnc(Cl)nc1NCc1ccc(CNc2ccnc(NCCN3CCOCC3)n2)cc1
Show InChI InChI=1S/C22H26ClFN8O/c23-21-29-15-18(24)20(31-21)28-14-17-3-1-16(2-4-17)13-27-19-5-6-25-22(30-19)26-7-8-32-9-11-33-12-10-32/h1-6,15H,7-14H2,(H,28,29,31)(H2,25,26,27,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
DrugBank
Article
PubMed
n/an/a 0.810n/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF1alpha from CXCR4 (unknown origin) expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
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
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 0.870n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated 30 mins before agonist challenge...


Citation and Details
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

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
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

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
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50369468
PNG
(CHEMBL1202231)
Show SMILES C(N1CCNCCc2cccc(CCNCC1)n2)c1ccc(CN2CCNCCc3cccc(CCNCC2)n3)cc1
Show InChI InChI=1S/C34H50N8/c1-3-31-11-15-35-19-23-41(24-20-36-16-12-32(4-1)39-31)27-29-7-9-30(10-8-29)28-42-25-21-37-17-13-33-5-2-6-34(40-33)14-18-38-22-26-42/h1-10,35-38H,11-28H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 1n/an/an/an/an/an/a



AnorMED Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymp...


J Med Chem 42: 3971-81 (1999)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50443545
PNG
(CHEMBL3091683)
Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNCc1ccccn1
Show InChI InChI=1S/C29H37N5/c1-2-10-25-20-33-27(19-24(25)9-1)22-34(28-14-7-11-23-12-8-17-32-29(23)28)18-6-5-15-30-21-26-13-3-4-16-31-26/h1-4,8-10,12-13,16-17,27-28,30,33H,5-7,11,14-15,18-22H2/t27-,28+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


Citation and Details
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

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
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

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
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

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
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

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
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

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
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

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
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

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
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

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
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

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
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

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
C-X-C chemokine receptor type 4


(Homo sapiens)
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
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 1.07n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization


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


(Homo sapiens)
BDBM50333890
PNG
(CHEMBL1644092 | N-((1H-benzo[d]imidazol-2-yl)methy...)
Show SMILES NCc1ncoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc12
Show InChI InChI=1S/C22H24N6O/c23-11-18-20(29-14-25-18)12-28(13-21-26-16-7-1-2-8-17(16)27-21)19-9-3-5-15-6-4-10-24-22(15)19/h1-2,4,6-8,10,14,19H,3,5,9,11-13,23H2,(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Genzyme Corp

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50379090
PNG
(CHEMBL2012527)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C134H213N43O28S2/c1-74(2)63-96(167-121(197)102(71-179)173-125(201)107(75(3)4)175-124(200)105-36-21-61-176(105)126(202)87(139)25-7-11-51-135)115(191)172-101(70-178)120(196)169-97(65-76-38-45-83(180)46-39-76)116(192)161-89(30-16-56-154-130(142)143)110(186)152-54-14-10-27-88-106(183)69-82(108(184)166-95(128(204)205)34-20-60-158-134(150)151)72-206-207-73-103(174-119(195)100(68-79-37-44-80-23-5-6-24-81(80)64-79)168-114(190)91(31-17-57-155-131(144)145)160-109(185)86(138)26-15-55-153-129(140)141)122(198)170-98(66-77-40-47-84(181)48-41-77)117(193)164-93(33-19-59-157-133(148)149)112(188)162-90(28-8-12-52-136)113(189)165-94(29-9-13-53-137)127(203)177-62-22-35-104(177)123(199)171-99(67-78-42-49-85(182)50-43-78)118(194)163-92(111(187)159-88)32-18-58-156-132(146)147/h5-6,23-24,37-50,64,74-75,82,86-105,107,178-182H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,152,186)(H,159,187)(H,160,185)(H,161,192)(H,162,188)(H,163,194)(H,164,193)(H,165,189)(H,166,184)(H,167,197)(H,168,190)(H,169,196)(H,170,198)(H,171,199)(H,172,191)(H,173,201)(H,174,195)(H,175,200)(H,204,205)(H4,140,141,153)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a 1.36n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50379088
PNG
(CHEMBL2012525)
Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(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](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C91H142N32O18S2/c92-35-5-3-17-61-77(131)117-65(18-4-6-36-93)84(138)123-43-13-24-71(123)83(137)121-68(46-52-28-33-58(125)34-29-52)80(134)115-63(21-10-39-108-88(99)100)75(129)112-60(19-8-42-111-91(105)141)72(126)48-56(73(127)118-66(85(139)140)23-12-41-110-90(103)104)49-142-143-50-70(82(136)120-67(45-51-26-31-57(124)32-27-51)79(133)116-64(76(130)114-61)22-11-40-109-89(101)102)122-81(135)69(47-53-25-30-54-14-1-2-15-55(54)44-53)119-78(132)62(20-9-38-107-87(97)98)113-74(128)59(94)16-7-37-106-86(95)96/h1-2,14-15,25-34,44,56,59-71,124-125H,3-13,16-24,35-43,45-50,92-94H2,(H,112,129)(H,113,128)(H,114,130)(H,115,134)(H,116,133)(H,117,131)(H,118,127)(H,119,132)(H,120,136)(H,121,137)(H,122,135)(H,139,140)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,141)/t56-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a 1.56n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50125950
PNG
(CHEMBL3627793)
Show SMILES NCCCCN(C[C@H]1CN(CCN1)C(=O)c1ccccc1)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C25H35N5O/c26-13-4-5-16-29(23-12-6-10-20-11-7-14-28-24(20)23)18-22-19-30(17-15-27-22)25(31)21-8-2-1-3-9-21/h1-3,7-9,11,14,22-23,27H,4-6,10,12-13,15-19,26H2/t22-,23-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 2n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50125954
PNG
(CHEMBL3627858)
Show SMILES NCCCCN(C[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C24H35N5O2S/c25-13-4-5-16-28(23-12-6-8-20-9-7-14-27-24(20)23)18-21-19-29(17-15-26-21)32(30,31)22-10-2-1-3-11-22/h1-3,7,9-11,14,21,23,26H,4-6,8,12-13,15-19,25H2/t21-,23-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 2n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50125958
PNG
(CHEMBL3627862)
Show SMILES NCCCCN(C[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C24H34ClN5O2S/c25-20-8-10-22(11-9-20)33(31,32)30-16-14-27-21(18-30)17-29(15-2-1-12-26)23-7-3-5-19-6-4-13-28-24(19)23/h4,6,8-11,13,21,23,27H,1-3,5,7,12,14-18,26H2/t21-,23-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 2n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50363974
PNG
(CHEMBL1949739)
Show SMILES CN1[C@H](CCCNC(=O)CCCCCCCCC(=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/C82H108N18O14/c1-99-67(77(111)95-61(21-13-41-89-81(83)84)75(109)97-63(47-53-27-33-55-17-9-11-19-57(55)43-53)73(107)91-49-71(105)93-65(79(99)113)45-51-29-35-59(101)36-30-51)23-15-39-87-69(103)25-7-5-3-4-6-8-26-70(104)88-40-16-24-68-78(112)96-62(22-14-42-90-82(85)86)76(110)98-64(48-54-28-34-56-18-10-12-20-58(56)44-54)74(108)92-50-72(106)94-66(80(114)100(68)2)46-52-31-37-60(102)38-32-52/h9-12,17-20,27-38,43-44,61-68,101-102H,3-8,13-16,21-26,39-42,45-50H2,1-2H3,(H,87,103)(H,88,104)(H,91,107)(H,92,108)(H,93,105)(H,94,106)(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H4,83,84,89)(H4,85,86,90)/t61-,62-,63-,64-,65+,66+,67+,68+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2n/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


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50363984
PNG
(CHEMBL1949730)
Show SMILES CN1[C@H](CCCN=C(N)N)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/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)46-27(8-4-16-42-36(38)39)33(52)47-28(20-23-10-13-24-6-2-3-7-25(24)18-23)32(51)44-21-31(50)45-29(35(48)54)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29+,30+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2n/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


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Mus musculus)
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
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50247129
PNG
(1,3-dicycloheptyl-2-((6,6-dimethyl-5,6-dihydroimid...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCCC3)=N/C3CCCCCC3)=CSC2=N1
Show InChI InChI=1S/C23H38N4S2/c1-23(2)17-27-20(16-29-22(27)26-23)15-28-21(24-18-11-7-3-4-8-12-18)25-19-13-9-5-6-10-14-19/h16,18-19H,3-15,17H2,1-2H3,(H,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50379089
PNG
(CHEMBL2012526)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C128H201N39O27S2/c1-71(2)60-92(157-116(186)98(68-169)163-120(190)103(72(3)4)165-119(189)101-34-20-58-166(101)121(191)84(133)24-7-11-49-129)111(181)162-97(67-168)115(185)158-93(62-73-36-43-80(170)44-37-73)106(176)144-52-14-10-26-85-102(173)66-79(104(174)156-91(123(193)194)32-19-57-149-128(142)143)69-195-196-70-99(164-114(184)96(65-76-35-42-77-22-5-6-23-78(77)61-76)159-110(180)87(29-16-54-146-125(136)137)151-105(175)83(132)25-15-53-145-124(134)135)117(187)160-94(63-74-38-45-81(171)46-39-74)112(182)154-89(31-18-56-148-127(140)141)108(178)152-86(27-8-12-50-130)109(179)155-90(28-9-13-51-131)122(192)167-59-21-33-100(167)118(188)161-95(64-75-40-47-82(172)48-41-75)113(183)153-88(107(177)150-85)30-17-55-147-126(138)139/h5-6,22-23,35-48,61,71-72,79,83-101,103,168-172H,7-21,24-34,49-60,62-70,129-133H2,1-4H3,(H,144,176)(H,150,177)(H,151,175)(H,152,178)(H,153,183)(H,154,182)(H,155,179)(H,156,174)(H,157,186)(H,158,185)(H,159,180)(H,160,187)(H,161,188)(H,162,181)(H,163,190)(H,164,184)(H,165,189)(H,193,194)(H4,134,135,145)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)(H4,142,143,149)/t79-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a 2.22n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
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
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 2.41n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced increase in intracellular calcium level treated 1...


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 2.80n/an/an/an/an/an/a



National Institute of Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50363973
PNG
(CHEMBL1949738)
Show SMILES CN1[C@H](CCCNC(=O)CCCCCCC(=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/C80H104N18O14/c1-97-65(75(109)93-59(19-11-39-87-79(81)82)73(107)95-61(45-51-25-31-53-15-7-9-17-55(53)41-51)71(105)89-47-69(103)91-63(77(97)111)43-49-27-33-57(99)34-28-49)21-13-37-85-67(101)23-5-3-4-6-24-68(102)86-38-14-22-66-76(110)94-60(20-12-40-88-80(83)84)74(108)96-62(46-52-26-32-54-16-8-10-18-56(54)42-52)72(106)90-48-70(104)92-64(78(112)98(66)2)44-50-29-35-58(100)36-30-50/h7-10,15-18,25-36,41-42,59-66,99-100H,3-6,11-14,19-24,37-40,43-48H2,1-2H3,(H,85,101)(H,86,102)(H,89,105)(H,90,106)(H,91,103)(H,92,104)(H,93,109)(H,94,110)(H,95,107)(H,96,108)(H4,81,82,87)(H4,83,84,88)/t59-,60-,61-,62-,63+,64+,65+,66+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3n/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


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50443543
PNG
(CHEMBL3091685)
Show SMILES NC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C24H33N5O/c25-24(30)27-12-3-4-14-29(22-11-5-9-18-10-6-13-26-23(18)22)17-21-15-19-7-1-2-8-20(19)16-28-21/h1-2,6-8,10,13,21-22,28H,3-5,9,11-12,14-17H2,(H3,25,27,30)/t21-,22+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50202356
PNG
(CHEMBL218806 | cyclo(-D-Tyr-D-MeArg-L-Arg-L-Nal-Gl...)
Show SMILES CN1[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C1=O
Show InChI InChI=1S/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)47-28(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(35(48)54)8-4-16-42-36(38)39/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50247015
PNG
(1,3-dicycloheptyl-2-((5,6-dihydroimidazo[2,1-b]thi...)
Show SMILES C(S\C(NC1CCCCCC1)=N/C1CCCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C21H34N4S2/c1-2-6-10-17(9-5-1)23-20(24-18-11-7-3-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
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
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 3.36n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50316633
PNG
((S)-N-((4-(3-(dimethylamino)propyl)isoquinolin-3-y...)
Show SMILES CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc23)ncc2ccccc12
Show InChI InChI=1S/C25H32N4/c1-28(2)16-8-13-22-21-12-5-4-9-20(21)17-27-23(22)18-29(3)24-14-6-10-19-11-7-15-26-25(19)24/h4-5,7,9,11-12,15,17,24H,6,8,10,13-14,16,18H2,1-3H3/t24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50159214
PNG
((2R)-2-{[(3R,6S,9R,12S,17R,20S,23R,26S,29R,34aS)-1...)
Show SMILES COc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCN=C(N)N)cc1
Show InChI InChI=1S/C81H137N33O18S2/c1-44(102-64(118)51(17-8-34-97-77(87)88)103-63(117)49(84)14-7-33-96-76(85)86)62(116)112-59-42-133-134-43-60(71(125)109-56(75(129)130)21-12-37-100-80(93)94)113-68(122)54(20-11-38-101-81(95)131)105-66(120)53(19-10-36-99-79(91)92)107-70(124)58(41-46-25-29-48(132-2)30-26-46)111-73(127)61-22-13-39-114(61)74(128)55(16-4-6-32-83)108-67(121)50(15-3-5-31-82)104-65(119)52(18-9-35-98-78(89)90)106-69(123)57(110-72(59)126)40-45-23-27-47(115)28-24-45/h23-30,44,49-61,115H,3-22,31-43,82-84H2,1-2H3,(H,102,118)(H,103,117)(H,104,119)(H,105,120)(H,106,123)(H,107,124)(H,108,121)(H,109,125)(H,110,126)(H,111,127)(H,112,116)(H,113,122)(H,129,130)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)(H3,95,101,131)/t44-,49-,50+,51-,52-,53+,54-,55-,56-,57+,58-,59+,60-,61+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50166106
PNG
(CHEMBL436283 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Department of Pharmacy, Faculty of Health Sciences, UiT The Arctic University of Norway, Breivika, NO-9037 Tromsų, Norway.

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50363975
PNG
(CHEMBL1949740)
Show SMILES CN1[C@H](CCCNC(=O)CCCCCCCCCCCC(=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](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
Show InChI InChI=1S/C85H113N17O15/c1-101-70(80(113)97-64(24-16-44-91-84(86)87)78(111)99-66(50-56-30-36-58-20-12-14-22-60(58)46-56)76(109)93-52-74(107)95-68(82(101)115)48-54-32-38-62(103)39-33-54)26-18-42-89-72(105)28-10-8-6-4-3-5-7-9-11-29-73(106)90-43-19-27-71-81(114)98-65(25-17-45-92-85(88)117)79(112)100-67(51-57-31-37-59-21-13-15-23-61(59)47-57)77(110)94-53-75(108)96-69(83(116)102(71)2)49-55-34-40-63(104)41-35-55/h12-15,20-23,30-41,46-47,64-71,103-104H,3-11,16-19,24-29,42-45,48-53H2,1-2H3,(H,89,105)(H,90,106)(H,93,109)(H,94,110)(H,95,107)(H,96,108)(H,97,113)(H,98,114)(H,99,111)(H,100,112)(H4,86,87,91)(H3,88,92,117)/t64-,65-,66-,67-,68+,69+,70+,71+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50443544
PNG
(CHEMBL3091684)
Show SMILES CC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C25H34N4O/c1-19(30)26-13-4-5-15-29(24-12-6-10-20-11-7-14-27-25(20)24)18-23-16-21-8-2-3-9-22(21)17-28-23/h2-3,7-9,11,14,23-24,28H,4-6,10,12-13,15-18H2,1H3,(H,26,30)/t23-,24+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
BDBM50202350
PNG
(CHEMBL219474 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-Gly-...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(18-21-10-13-25(48)14-11-21)31(50)43-20-30(49)44-29(34(53)46-26)19-22-9-12-23-5-1-2-6-24(23)17-22/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28+,29-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 651 total )  |  Next  |  Last  >>
Jump to: