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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'C5a anaphylatoxin chemotactic receptor (C5aR)' and Ligand = 'BDBM50012295'   
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
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012295
PNG
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-C5a binding to C5a anaphylatoxin chemotactic receptor in PMNL membranes


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012295
PNG
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
50% reduction in binding of [125I]-C5a to human polymorphonuclear cells (PMNs)


J Med Chem 41: 3417-25 (1998)


Article DOI: 10.1021/jm9800651
BindingDB Entry DOI: 10.7270/Q2C828FP
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012295
PNG
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

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



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Abilitiy to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)


J Med Chem 38: 3669-75 (1995)


Article DOI: 10.1021/jm00018a028
BindingDB Entry DOI: 10.7270/Q23777RC
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012295
PNG
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 12n/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)


J Med Chem 38: 3669-75 (1995)


Article DOI: 10.1021/jm00018a028
BindingDB Entry DOI: 10.7270/Q23777RC
More data for this
Ligand-Target Pair