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Compile Data Set for Download or QSAR

Found 103 hits with Last Name = 'cluzeau' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143267
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C42H66ClN13O7/c1-24(57)51-29(11-6-20-49-41(45)46)36(59)55-33(23-25-8-3-2-4-9-25)38(61)53-31-19-18-28-10-5-13-34(56(28)40(31)63)39(62)52-30(12-7-21-50-42(47)48)37(60)54-32(35(44)58)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,58)(H,51,57)(H,52,62)(H,53,61)(H,54,60)(H,55,59)(H4,45,46,49)(H4,47,48,50)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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27n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143272
PNG
(6-[2-((2S,3R)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]1-[#6@@H](-[#6]-[#16]2)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(9-5-17-47-39(43)44)34(57)53-30(20-23-7-3-2-4-8-23)36(59)51-28-15-16-32-54(38(28)61)31(21-62-32)37(60)50-27(10-6-18-48-40(45)46)35(58)52-29(33(42)56)19-24-11-13-25(41)14-12-24/h11-14,23,26-32H,2-10,15-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28?,29?,30+,31?,32-/m0/s1
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34n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143266
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-ureido-pentanoylamin...)
Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@@H](CC1CCCCC1)NC(=O)CCCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
Show InChI InChI=1S/C42H65ClN12O8/c1-24(56)50-29(11-7-21-49-42(47)63)36(58)54-33(23-25-8-3-2-4-9-25)38(60)52-31-19-18-28-10-5-13-34(55(28)40(31)62)39(61)51-30(12-6-20-48-41(45)46)37(59)53-32(35(44)57)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,57)(H,50,56)(H,51,61)(H,52,60)(H,53,59)(H,54,58)(H4,45,46,48)(H3,47,49,63)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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45n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143272
PNG
(6-[2-((2S,3R)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]1-[#6@@H](-[#6]-[#16]2)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(9-5-17-47-39(43)44)34(57)53-30(20-23-7-3-2-4-8-23)36(59)51-28-15-16-32-54(38(28)61)31(21-62-32)37(60)50-27(10-6-18-48-40(45)46)35(58)52-29(33(42)56)19-24-11-13-25(41)14-12-24/h11-14,23,26-32H,2-10,15-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28?,29?,30+,31?,32-/m0/s1
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53n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143270
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C42H65ClN12O8/c1-24(56)50-29(11-6-20-48-41(45)46)36(58)54-33(23-25-8-3-2-4-9-25)38(60)52-31-19-18-28-10-5-13-34(55(28)40(31)62)39(61)51-30(12-7-21-49-42(47)63)37(59)53-32(35(44)57)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,57)(H,50,56)(H,51,61)(H,52,60)(H,53,59)(H,54,58)(H4,45,46,48)(H3,47,49,63)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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72n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143272
PNG
(6-[2-((2S,3R)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]1-[#6@@H](-[#6]-[#16]2)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(9-5-17-47-39(43)44)34(57)53-30(20-23-7-3-2-4-8-23)36(59)51-28-15-16-32-54(38(28)61)31(21-62-32)37(60)50-27(10-6-18-48-40(45)46)35(58)52-29(33(42)56)19-24-11-13-25(41)14-12-24/h11-14,23,26-32H,2-10,15-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28?,29?,30+,31?,32-/m0/s1
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78n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Mu-type opioid receptor (Mu)


(Homo sapiens (Human))
BDBM50143266
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-ureido-pentanoylamin...)
Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@@H](CC1CCCCC1)NC(=O)CCCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
Show InChI InChI=1S/C42H65ClN12O8/c1-24(56)50-29(11-7-21-49-42(47)63)36(58)54-33(23-25-8-3-2-4-9-25)38(60)52-31-19-18-28-10-5-13-34(55(28)40(31)62)39(61)51-30(12-6-20-48-41(45)46)37(59)53-32(35(44)57)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,57)(H,50,56)(H,51,61)(H,52,60)(H,53,59)(H,54,58)(H4,45,46,48)(H3,47,49,63)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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85n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Mu-type opioid receptor (Mu)


(Homo sapiens (Human))
BDBM50143267
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C42H66ClN13O7/c1-24(57)51-29(11-6-20-49-41(45)46)36(59)55-33(23-25-8-3-2-4-9-25)38(61)53-31-19-18-28-10-5-13-34(56(28)40(31)63)39(62)52-30(12-7-21-50-42(47)48)37(60)54-32(35(44)58)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,58)(H,51,57)(H,52,62)(H,53,61)(H,54,60)(H,55,59)(H4,45,46,49)(H4,47,48,50)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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90n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143267
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C42H66ClN13O7/c1-24(57)51-29(11-6-20-49-41(45)46)36(59)55-33(23-25-8-3-2-4-9-25)38(61)53-31-19-18-28-10-5-13-34(56(28)40(31)63)39(62)52-30(12-7-21-50-42(47)48)37(60)54-32(35(44)58)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,58)(H,51,57)(H,52,62)(H,53,61)(H,54,60)(H,55,59)(H4,45,46,49)(H4,47,48,50)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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105n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143266
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-ureido-pentanoylamin...)
Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@@H](CC1CCCCC1)NC(=O)CCCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
Show InChI InChI=1S/C42H65ClN12O8/c1-24(56)50-29(11-7-21-49-42(47)63)36(58)54-33(23-25-8-3-2-4-9-25)38(60)52-31-19-18-28-10-5-13-34(55(28)40(31)62)39(61)51-30(12-6-20-48-41(45)46)37(59)53-32(35(44)57)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,57)(H,50,56)(H,51,61)(H,52,60)(H,53,59)(H,54,58)(H4,45,46,48)(H3,47,49,63)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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153n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143272
PNG
(6-[2-((2S,3R)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]1-[#6@@H](-[#6]-[#16]2)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(9-5-17-47-39(43)44)34(57)53-30(20-23-7-3-2-4-8-23)36(59)51-28-15-16-32-54(38(28)61)31(21-62-32)37(60)50-27(10-6-18-48-40(45)46)35(58)52-29(33(42)56)19-24-11-13-25(41)14-12-24/h11-14,23,26-32H,2-10,15-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28?,29?,30+,31?,32-/m0/s1
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222n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143268
PNG
(7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C33H50ClN11O7/c1-18(46)41-22(6-3-15-39-32(36)37)28(48)43-24-14-13-21-5-2-8-26(45(21)31(24)51)30(50)42-23(7-4-16-40-33(38)52)29(49)44-25(27(35)47)17-19-9-11-20(34)12-10-19/h9-12,21-26H,2-8,13-17H2,1H3,(H2,35,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,39)(H3,38,40,52)/t21-,22+,23-,24?,25-,26?/m1/s1
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779n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143268
PNG
(7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C33H50ClN11O7/c1-18(46)41-22(6-3-15-39-32(36)37)28(48)43-24-14-13-21-5-2-8-26(45(21)31(24)51)30(50)42-23(7-4-16-40-33(38)52)29(49)44-25(27(35)47)17-19-9-11-20(34)12-10-19/h9-12,21-26H,2-8,13-17H2,1H3,(H2,35,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,39)(H3,38,40,52)/t21-,22+,23-,24?,25-,26?/m1/s1
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833n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Mu-type opioid receptor (Mu)


(Homo sapiens (Human))
BDBM50143270
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C42H65ClN12O8/c1-24(56)50-29(11-6-20-48-41(45)46)36(58)54-33(23-25-8-3-2-4-9-25)38(60)52-31-19-18-28-10-5-13-34(55(28)40(31)62)39(61)51-30(12-7-21-49-42(47)63)37(59)53-32(35(44)57)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,57)(H,50,56)(H,51,61)(H,52,60)(H,53,59)(H,54,58)(H4,45,46,48)(H3,47,49,63)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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2.56E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143270
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C42H65ClN12O8/c1-24(56)50-29(11-6-20-48-41(45)46)36(58)54-33(23-25-8-3-2-4-9-25)38(60)52-31-19-18-28-10-5-13-34(55(28)40(31)62)39(61)51-30(12-7-21-49-42(47)63)37(59)53-32(35(44)57)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,57)(H,50,56)(H,51,61)(H,52,60)(H,53,59)(H,54,58)(H4,45,46,48)(H3,47,49,63)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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4.27E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143271
PNG
(7-[(R)-3-Cyclohexyl-2-((R)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C40H62ClN11O7/c41-26-16-14-25(15-17-26)22-30(34(42)54)51-35(55)28(11-7-21-47-40(45)59)49-37(57)32-12-6-10-27-18-19-29(38(58)52(27)32)50-36(56)31(23-24-8-2-1-3-9-24)48-33(53)13-4-5-20-46-39(43)44/h14-17,24,27-32H,1-13,18-23H2,(H2,42,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t27-,28-,29?,30-,31-,32?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143271
PNG
(7-[(R)-3-Cyclohexyl-2-((R)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C40H62ClN11O7/c41-26-16-14-25(15-17-26)22-30(34(42)54)51-35(55)28(11-7-21-47-40(45)59)49-37(57)32-12-6-10-27-18-19-29(38(58)52(27)32)50-36(56)31(23-24-8-2-1-3-9-24)48-33(53)13-4-5-20-46-39(43)44/h14-17,24,27-32H,1-13,18-23H2,(H2,42,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t27-,28-,29?,30-,31-,32?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143273
PNG
(7-((R)-2-Acetylamino-3-cyclohexyl-propionylamino)-...)
Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@H](CCCNC(N)=O)C(N)=O
Show InChI InChI=1S/C27H45N7O6/c1-16(35)31-21(15-17-7-3-2-4-8-17)24(37)33-20-13-12-18-9-5-11-22(34(18)26(20)39)25(38)32-19(23(28)36)10-6-14-30-27(29)40/h17-22H,2-15H2,1H3,(H2,28,36)(H,31,35)(H,32,38)(H,33,37)(H3,29,30,40)/t18-,19-,20?,21-,22?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143273
PNG
(7-((R)-2-Acetylamino-3-cyclohexyl-propionylamino)-...)
Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@H](CCCNC(N)=O)C(N)=O
Show InChI InChI=1S/C27H45N7O6/c1-16(35)31-21(15-17-7-3-2-4-8-17)24(37)33-20-13-12-18-9-5-11-22(34(18)26(20)39)25(38)32-19(23(28)36)10-6-14-30-27(29)40/h17-22H,2-15H2,1H3,(H2,28,36)(H,31,35)(H,32,38)(H,33,37)(H3,29,30,40)/t18-,19-,20?,21-,22?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Mu-type opioid receptor (Mu)


(Homo sapiens (Human))
BDBM50143269
PNG
(7-[2-((S)-2-Acetylamino-5-(R)-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](-[#7])=O
Show InChI InChI=1S/C33H57N11O7/c1-19(45)40-23(12-7-16-38-32(35)36)28(47)43-25(18-20-8-3-2-4-9-20)29(48)42-24-15-14-21-10-5-13-26(44(21)31(24)50)30(49)41-22(27(34)46)11-6-17-39-33(37)51/h20-26H,2-18H2,1H3,(H2,34,46)(H,40,45)(H,41,49)(H,42,48)(H,43,47)(H4,35,36,38)(H3,37,39,51)/t21-,22-,23+,24?,25-,26?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143271
PNG
(7-[(R)-3-Cyclohexyl-2-((R)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C40H62ClN11O7/c41-26-16-14-25(15-17-26)22-30(34(42)54)51-35(55)28(11-7-21-47-40(45)59)49-37(57)32-12-6-10-27-18-19-29(38(58)52(27)32)50-36(56)31(23-24-8-2-1-3-9-24)48-33(53)13-4-5-20-46-39(43)44/h14-17,24,27-32H,1-13,18-23H2,(H2,42,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t27-,28-,29?,30-,31-,32?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143269
PNG
(7-[2-((S)-2-Acetylamino-5-(R)-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](-[#7])=O
Show InChI InChI=1S/C33H57N11O7/c1-19(45)40-23(12-7-16-38-32(35)36)28(47)43-25(18-20-8-3-2-4-9-20)29(48)42-24-15-14-21-10-5-13-26(44(21)31(24)50)30(49)41-22(27(34)46)11-6-17-39-33(37)51/h20-26H,2-18H2,1H3,(H2,34,46)(H,40,45)(H,41,49)(H,42,48)(H,43,47)(H4,35,36,38)(H3,37,39,51)/t21-,22-,23+,24?,25-,26?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143268
PNG
(7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C33H50ClN11O7/c1-18(46)41-22(6-3-15-39-32(36)37)28(48)43-24-14-13-21-5-2-8-26(45(21)31(24)51)30(50)42-23(7-4-16-40-33(38)52)29(49)44-25(27(35)47)17-19-9-11-20(34)12-10-19/h9-12,21-26H,2-8,13-17H2,1H3,(H2,35,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,39)(H3,38,40,52)/t21-,22+,23-,24?,25-,26?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50143269
PNG
(7-[2-((S)-2-Acetylamino-5-(R)-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](-[#7])=O
Show InChI InChI=1S/C33H57N11O7/c1-19(45)40-23(12-7-16-38-32(35)36)28(47)43-25(18-20-8-3-2-4-9-20)29(48)42-24-15-14-21-10-5-13-26(44(21)31(24)50)30(49)41-22(27(34)46)11-6-17-39-33(37)51/h20-26H,2-18H2,1H3,(H2,34,46)(H,40,45)(H,41,49)(H,42,48)(H,43,47)(H4,35,36,38)(H3,37,39,51)/t21-,22-,23+,24?,25-,26?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143267
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C42H66ClN13O7/c1-24(57)51-29(11-6-20-49-41(45)46)36(59)55-33(23-25-8-3-2-4-9-25)38(61)53-31-19-18-28-10-5-13-34(56(28)40(31)63)39(62)52-30(12-7-21-50-42(47)48)37(60)54-32(35(44)58)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,58)(H,51,57)(H,52,62)(H,53,61)(H,54,60)(H,55,59)(H4,45,46,49)(H4,47,48,50)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143271
PNG
(7-[(R)-3-Cyclohexyl-2-((R)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C40H62ClN11O7/c41-26-16-14-25(15-17-26)22-30(34(42)54)51-35(55)28(11-7-21-47-40(45)59)49-37(57)32-12-6-10-27-18-19-29(38(58)52(27)32)50-36(56)31(23-24-8-2-1-3-9-24)48-33(53)13-4-5-20-46-39(43)44/h14-17,24,27-32H,1-13,18-23H2,(H2,42,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t27-,28-,29?,30-,31-,32?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143273
PNG
(7-((R)-2-Acetylamino-3-cyclohexyl-propionylamino)-...)
Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@H](CCCNC(N)=O)C(N)=O
Show InChI InChI=1S/C27H45N7O6/c1-16(35)31-21(15-17-7-3-2-4-8-17)24(37)33-20-13-12-18-9-5-11-22(34(18)26(20)39)25(38)32-19(23(28)36)10-6-14-30-27(29)40/h17-22H,2-15H2,1H3,(H2,28,36)(H,31,35)(H,32,38)(H,33,37)(H3,29,30,40)/t18-,19-,20?,21-,22?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143266
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-ureido-pentanoylamin...)
Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@@H](CC1CCCCC1)NC(=O)CCCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
Show InChI InChI=1S/C42H65ClN12O8/c1-24(56)50-29(11-7-21-49-42(47)63)36(58)54-33(23-25-8-3-2-4-9-25)38(60)52-31-19-18-28-10-5-13-34(55(28)40(31)62)39(61)51-30(12-6-20-48-41(45)46)37(59)53-32(35(44)57)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,57)(H,50,56)(H,51,61)(H,52,60)(H,53,59)(H,54,58)(H4,45,46,48)(H3,47,49,63)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143269
PNG
(7-[2-((S)-2-Acetylamino-5-(R)-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](-[#7])=O
Show InChI InChI=1S/C33H57N11O7/c1-19(45)40-23(12-7-16-38-32(35)36)28(47)43-25(18-20-8-3-2-4-9-20)29(48)42-24-15-14-21-10-5-13-26(44(21)31(24)50)30(49)41-22(27(34)46)11-6-17-39-33(37)51/h20-26H,2-18H2,1H3,(H2,34,46)(H,40,45)(H,41,49)(H,42,48)(H,43,47)(H4,35,36,38)(H3,37,39,51)/t21-,22-,23+,24?,25-,26?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50143273
PNG
(7-((R)-2-Acetylamino-3-cyclohexyl-propionylamino)-...)
Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@H](CCCNC(N)=O)C(N)=O
Show InChI InChI=1S/C27H45N7O6/c1-16(35)31-21(15-17-7-3-2-4-8-17)24(37)33-20-13-12-18-9-5-11-22(34(18)26(20)39)25(38)32-19(23(28)36)10-6-14-30-27(29)40/h17-22H,2-15H2,1H3,(H2,28,36)(H,31,35)(H,32,38)(H,33,37)(H3,29,30,40)/t18-,19-,20?,21-,22?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143270
PNG
(7-[(R)-2-((S)-2-Acetylamino-5-guanidino-pentanoyla...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C42H65ClN12O8/c1-24(56)50-29(11-6-20-48-41(45)46)36(58)54-33(23-25-8-3-2-4-9-25)38(60)52-31-19-18-28-10-5-13-34(55(28)40(31)62)39(61)51-30(12-7-21-49-42(47)63)37(59)53-32(35(44)57)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,57)(H,50,56)(H,51,61)(H,52,60)(H,53,59)(H,54,58)(H4,45,46,48)(H3,47,49,63)/t28-,29+,30-,31?,32-,33-,34?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50143268
PNG
(7-[(S)-2-((R)-Acetylamino)-5-guanidino-pentanoylam...)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#6@H](-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C33H50ClN11O7/c1-18(46)41-22(6-3-15-39-32(36)37)28(48)43-24-14-13-21-5-2-8-26(45(21)31(24)51)30(50)42-23(7-4-16-40-33(38)52)29(49)44-25(27(35)47)17-19-9-11-20(34)12-10-19/h9-12,21-26H,2-8,13-17H2,1H3,(H2,35,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,39)(H3,38,40,52)/t21-,22+,23-,24?,25-,26?/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity against human opioid receptor delta 1 was determined using [3H]diprenorphine in vitro transfected to COS-1 cells


J Med Chem 47: 1864-7 (2004)


Article DOI: 10.1021/jm031034v
BindingDB Entry DOI: 10.7270/Q25D8R81
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202356
PNG
(CHEMBL218806 | cyclo(-D-Tyr-D-MeArg-L-Arg-L-Nal-Gl...)
Show SMILES [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O |r|
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
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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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202350
PNG
(CHEMBL219474 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-Gly-...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O |r|
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
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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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202346
PNG
(CHEMBL219339 | cyclo(-D-Tyr-D-Arg-L-Arg-L-Nal-Gly-...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O |r|
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
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n/an/a 8n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202345
PNG
(CHEMBL373636 | cyclo(-D-Tyr-D-Arg-L-Arg-L-Nal-D-Al...)
Show SMILES [#6]-[#6@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C37H49N11O6/c1-21-31(50)47-30(20-23-10-13-24-6-2-3-7-25(24)18-23)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-29(34(53)44-21)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27+,28-,29-,30+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202359
PNG
(CHEMBL375990 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-D-Al...)
Show SMILES [#6]-[#6@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C37H49N11O6/c1-21-31(50)47-30(20-23-10-13-24-6-2-3-7-25(24)18-23)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-29(34(53)44-21)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27+,28+,29-,30+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202347
PNG
(CHEMBL376219 | cyclo(-D-Tyr-D-Arg-L-MeArg-L-Nal-Gl...)
Show SMILES [#6]-[#7]-1-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6]-1=O |r|
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(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(35(48)54)20-23-10-13-24-6-2-3-7-25(24)18-23/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+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202365
PNG
(CHEMBL374421 | cyclo(-D-Tyr-L-MeArg-L-Arg-L-Nal-Gl...)
Show SMILES [#6]-[#7]-1-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O |r|
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
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n/an/a 23n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202344
PNG
(CHEMBL375991 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-beta...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6]-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C37H49N11O6/c38-36(39)43-16-3-7-27-33(52)46-28(8-4-17-44-37(40)41)34(53)48-29(20-22-10-13-26(49)14-11-22)32(51)42-18-15-31(50)45-30(35(54)47-27)21-23-9-12-24-5-1-2-6-25(24)19-23/h1-2,5-6,9-14,19,27-30,49H,3-4,7-8,15-18,20-21H2,(H,42,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H4,38,39,43)(H4,40,41,44)/t27-,28-,29+,30-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202367
PNG
(CHEMBL374108 | cyclo(-D-Tyr-L-Ala-L-Arg-L-Nal-Gly-...)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C33H40N8O6/c1-19-29(44)41-26(16-20-9-12-24(42)13-10-20)30(45)37-18-28(43)39-27(17-21-8-11-22-5-2-3-6-23(22)15-21)32(47)40-25(31(46)38-19)7-4-14-36-33(34)35/h2-3,5-6,8-13,15,19,25-27,42H,4,7,14,16-18H2,1H3,(H,37,45)(H,38,46)(H,39,43)(H,40,47)(H,41,44)(H4,34,35,36)/t19-,25-,26+,27-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50422948
PNG
(CHEMBL413872)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NNC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C59H81N13O14/c1-32(2)46(66-53(80)42(31-45(74)75)65-56(83)48(35(6)73)68-55(82)43-24-16-26-71(43)58(85)47(33(3)4)67-51(78)39(60)28-36-18-10-7-11-19-36)57(84)69-70-59(86)72-27-17-25-44(72)54(81)64-41(30-38-22-14-9-15-23-38)52(79)62-34(5)50(77)63-40(49(61)76)29-37-20-12-8-13-21-37/h7-15,18-23,32-35,39-44,46-48,73H,16-17,24-31,60H2,1-6H3,(H2,61,76)(H,62,79)(H,63,77)(H,64,81)(H,65,83)(H,66,80)(H,67,78)(H,68,82)(H,69,84)(H,70,86)(H,74,75)/t34-,35+,39+,40-,41-,42-,43-,44-,46-,47-,48-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production


J Med Chem 50: 1401-8 (2007)


Article DOI: 10.1021/jm061343w
BindingDB Entry DOI: 10.7270/Q280529V
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202360
PNG
(CHEMBL376811 | cyclo(-D-Tyr-D-Arg-L-Arg-L-Nal-L-Al...)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C37H49N11O6/c1-21-31(50)47-30(20-23-10-13-24-6-2-3-7-25(24)18-23)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-29(34(53)44-21)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27-,28+,29+,30-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202351
PNG
(CHEMBL436536 | cyclo(-D-Tyr-L-Arg-L-MeArg-L-Nal-Gl...)
Show SMILES [#6]-[#7]-1-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6]-1=O |r|
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(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(35(48)54)20-23-10-13-24-6-2-3-7-25(24)18-23/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
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n/an/a 99n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50422949
PNG
(CHEMBL268420)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C62H84N12O14/c1-33(2)49(70-56(82)45(32-48(76)77)69-60(86)51(36(6)75)72-57(83)46-23-16-28-73(46)62(88)50(34(3)4)71-54(80)41(63)29-37-17-10-7-11-18-37)59(85)66-42-26-24-40-25-27-47(74(40)61(42)87)58(84)68-44(31-39-21-14-9-15-22-39)55(81)65-35(5)53(79)67-43(52(64)78)30-38-19-12-8-13-20-38/h7-15,17-22,33-36,40-47,49-51,75H,16,23-32,63H2,1-6H3,(H2,64,78)(H,65,81)(H,66,85)(H,67,79)(H,68,84)(H,69,86)(H,70,82)(H,71,80)(H,72,83)(H,76,77)/t35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-/m0/s1
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n/an/a 107n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alpha-CGRP-promoted cAMP production


J Med Chem 50: 1401-8 (2007)


Article DOI: 10.1021/jm061343w
BindingDB Entry DOI: 10.7270/Q280529V
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202366
PNG
(CHEMBL219096 | cyclo(-D-MeTyr-L-Arg-L-Arg-L-Nal-Gl...)
Show SMILES [#6]-[#7]-1-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O |r|
Show InChI InChI=1S/C37H49N11O6/c1-48-30(20-22-11-14-26(49)15-12-22)34(53)44-21-31(50)45-29(19-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(8-4-16-42-36(38)39)32(51)47-28(35(48)54)9-5-17-43-37(40)41/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,53)(H,45,50)(H,46,52)(H,47,51)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29-,30+/m0/s1
PDB

UniProtKB/SwissProt

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n/an/a 128n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202357
PNG
(CHEMBL373440 | cyclo(-D-Ala-D-Arg-L-Arg-L-Nal-Gly-...)
Show SMILES [#6]-[#6@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C30H43N11O5/c1-17-25(43)37-16-24(42)39-23(15-18-10-11-19-6-2-3-7-20(19)14-18)28(46)41-22(9-5-13-36-30(33)34)27(45)40-21(26(44)38-17)8-4-12-35-29(31)32/h2-3,6-7,10-11,14,17,21-23H,4-5,8-9,12-13,15-16H2,1H3,(H,37,43)(H,38,44)(H,39,42)(H,40,45)(H,41,46)(H4,31,32,35)(H4,33,34,36)/t17-,21-,22+,23+/m1/s1
PDB

UniProtKB/SwissProt

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n/an/a 130n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202348
PNG
(CHEMBL375993 | cyclo(-D-MeTyr-D-Arg-L-Arg-L-Nal-Gl...)
Show SMILES [#6]-[#7]-1-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-1=O |r|
Show InChI InChI=1S/C37H49N11O6/c1-48-30(20-22-11-14-26(49)15-12-22)34(53)44-21-31(50)45-29(19-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(8-4-16-42-36(38)39)32(51)47-28(35(48)54)9-5-17-43-37(40)41/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,53)(H,45,50)(H,46,52)(H,47,51)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 157n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202373
PNG
(CHEMBL219075 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Ala-Sar-...)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H43N11O6/c1-15-22(41)35-18(5-3-11-32-26(28)29)23(42)36-19(6-4-12-33-27(30)31)24(43)37-20(13-16-7-9-17(39)10-8-16)25(44)38(2)14-21(40)34-15/h7-10,15,18-20,39H,3-6,11-14H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H4,28,29,32)(H4,30,31,33)/t15-,18-,19-,20+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 167n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202361
PNG
(CHEMBL387120 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-L-Al...)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C37H49N11O6/c1-21-31(50)47-30(20-23-10-13-24-6-2-3-7-25(24)18-23)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-29(34(53)44-21)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27-,28-,29+,30-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
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n/an/a 170n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
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