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BDBM50111445 (S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methyl)-3-(cyclohexylmethyl)-9-(3-guanidinopropyl)-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-15-yl)-2-acetamido-3-phenylpropanamide::Ac-Phe-[Orn-Pro-cha-Trp-Arg]::CHEMBL41547::[1-[1-(6-Carbamoyl-cyclohex-2-enylcarbamoyl)-cyclohexylcarbamoyl]-2-(4-phosphonooxy-phenyl)-ethyl]-carbamic acid 3-amino-benzyl ester

SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O

InChI Key: InChIKey=YOKBGCTZYPOSQM-HPSWDUTRSA-N

Data: 10 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50111445   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 104n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of C5a binding to human C5aR expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5088-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.036
BindingDB Entry DOI: 10.7270/Q2RX9BP8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release


Bioorg Med Chem Lett 16: 5088-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.036
BindingDB Entry DOI: 10.7270/Q2RX9BP8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at human C5aR expressed in human PMN cells assessed as inhibition of glucosaminidase release


Bioorg Med Chem Lett 16: 5088-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.036
BindingDB Entry DOI: 10.7270/Q2RX9BP8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting


J Med Chem 53: 4938-48 (2010)


Article DOI: 10.1021/jm1003705
BindingDB Entry DOI: 10.7270/Q2QR4X9F
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity against the C5a receptor


J Med Chem 45: 1543-58 (2002)


BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to ORL1 receptor


Bioorg Med Chem Lett 16: 5088-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.036
BindingDB Entry DOI: 10.7270/Q2RX9BP8
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 740n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to V1a receptor


Bioorg Med Chem Lett 16: 5088-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.036
BindingDB Entry DOI: 10.7270/Q2RX9BP8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to MC4 receptor


Bioorg Med Chem Lett 16: 5088-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.036
BindingDB Entry DOI: 10.7270/Q2RX9BP8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting


J Med Chem 53: 4938-48 (2010)


Article DOI: 10.1021/jm1003705
BindingDB Entry DOI: 10.7270/Q2QR4X9F
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50111445
PNG
((S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methy...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to NK2 receptor


Bioorg Med Chem Lett 16: 5088-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.036
BindingDB Entry DOI: 10.7270/Q2RX9BP8
More data for this
Ligand-Target Pair