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BDBM50192041 CHEMBL2371928::Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2

SMILES: CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=HXKFHHNEFCZKPG-XRBZTNMESA-N

Data: 7 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 7 hits for monomerid = 50192041   
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))		BDBM50192041
PNG
(CHEMBL2371928 | Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2)
Show SMILES CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40?/m0/s1
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n/an/a 41n/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))		BDBM50192041
PNG
(CHEMBL2371928 | Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2)
Show SMILES CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40?/m0/s1
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n/an/a 111n/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))		BDBM50192041
PNG
(CHEMBL2371928 | Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2)
Show SMILES CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40?/m0/s1
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n/an/a 39n/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
Nociceptin receptor


(Homo sapiens (Human))		BDBM50192041
PNG
(CHEMBL2371928 | Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2)
Show SMILES CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40?/m0/s1
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n/an/a>5.00E+4n/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
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50192041
PNG
(CHEMBL2371928 | Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2)
Show SMILES CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40?/m0/s1
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n/an/a 1.30E+4n/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
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50192041
PNG
(CHEMBL2371928 | Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2)
Show SMILES CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,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
Neurokinin 2 receptor


(Homo sapiens (Human))		BDBM50192041
PNG
(CHEMBL2371928 | Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2)
Show SMILES CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40?/m0/s1
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n/an/a 710n/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