new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 39 hits with Last Name = 'bono' and Initial = 'cp'   
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
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385150
PNG
(CHEMBL2035650)
Show SMILES FC(F)(F)CN1CCC(CC1)NC(=O)c1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C19H20F3N3O/c20-19(21,22)13-25-10-8-16(9-11-25)24-18(26)15-6-7-17(23-12-15)14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,24,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385142
PNG
(CHEMBL2035651)
Show SMILES O=C(NCCN1CCOCC1)c1ccc(cc1)-c1nccc2ccccc12
Show InChI InChI=1S/C22H23N3O2/c26-22(24-11-12-25-13-15-27-16-14-25)19-7-5-18(6-8-19)21-20-4-2-1-3-17(20)9-10-23-21/h1-10H,11-16H2,(H,24,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.34n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measur...


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385144
PNG
(CHEMBL2035653)
Show SMILES Cc1cc2ccccc2c(n1)-c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H25N3O2/c1-17-16-20-4-2-3-5-21(20)22(25-17)18-6-8-19(9-7-18)23(27)24-10-11-26-12-14-28-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 8.26n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measur...


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287637
PNG
((S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-naphthale...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C41H61N11O11/c1-20(2)17-29(34(42)57)50-40(63)33(23(5)53)52-36(59)22(4)47-38(61)31(19-32(55)56)51-35(58)21(3)46-37(60)28(15-10-16-45-41(43)44)49-39(62)30(48-24(6)54)18-26-13-9-12-25-11-7-8-14-27(25)26/h7-9,11-14,20-23,28-31,33,53H,10,15-19H2,1-6H3,(H2,42,57)(H,46,60)(H,47,61)(H,48,54)(H,49,62)(H,50,63)(H,51,58)(H,52,59)(H,55,56)(H4,43,44,45)/t21-,22-,23+,28-,29-,30-,31-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 31n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50366440
PNG
(CHEMBL1790415 | SC-67655)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C37H62N6O9/c1-6-17-38-35(50)32(24(5)44)41-34(49)28-16-12-19-42(28)36(51)26(21-30(46)47)39-33(48)27-15-10-11-18-43(27)37(52)31(22(2)3)40-29(45)20-23(4)25-13-8-7-9-14-25/h22-28,31-32,44H,6-21H2,1-5H3,(H,38,50)(H,39,48)(H,40,45)(H,41,49)(H,46,47)/t23-,24+,26-,27-,28-,31-,32-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287642
PNG
((S)-3-({1-[(S)-6-Amino-2-(3-bicyclo[2.2.1]hept-2-y...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCCCN)NC(=O)CCC1CC2CCC1C2)[C@@H](C)O |TLB:43:44:50:48.47|
Show InChI InChI=1S/C38H63N7O9/c1-3-17-40-36(52)33(23(2)46)43-35(51)30-11-8-19-45(30)38(54)28(22-32(48)49)42-34(50)29-10-5-7-18-44(29)37(53)27(9-4-6-16-39)41-31(47)15-14-26-21-24-12-13-25(26)20-24/h23-30,33,46H,3-22,39H2,1-2H3,(H,40,52)(H,41,47)(H,42,50)(H,43,51)(H,48,49)/t23-,24?,25?,26?,27+,28+,29+,30+,33+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 76n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
TRAIL receptor-1


(Homo sapiens (Human))
BDBM50287632
PNG
(CHEMBL1253325 | PKYVKQNTLKLAT (HA306-318 peptide))
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C69H118N18O19/c1-35(2)31-48(63(99)76-38(7)57(93)87-56(40(9)89)69(105)106)81-60(96)45(18-11-14-28-71)78-64(100)49(32-36(3)4)84-68(104)55(39(8)88)86-66(102)51(34-53(74)92)83-62(98)47(25-26-52(73)91)79-59(95)46(19-12-15-29-72)80-67(103)54(37(5)6)85-65(101)50(33-41-21-23-42(90)24-22-41)82-61(97)44(17-10-13-27-70)77-58(94)43-20-16-30-75-43/h21-24,35-40,43-51,54-56,75,88-90H,10-20,25-34,70-72H2,1-9H3,(H2,73,91)(H2,74,92)(H,76,99)(H,77,94)(H,78,100)(H,79,95)(H,80,103)(H,81,96)(H,82,97)(H,83,98)(H,84,104)(H,85,101)(H,86,102)(H,87,93)(H,105,106)/t38-,39+,40+,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to compete for binding to DR4 using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50366444
PNG
(CHEMBL1790402)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C38H65N7O9/c1-4-19-40-36(52)33(25(3)46)43-35(51)30-17-12-21-45(30)38(54)28(23-32(48)49)42-34(50)29-16-9-11-20-44(29)37(53)27(15-8-10-18-39)41-31(47)22-24(2)26-13-6-5-7-14-26/h24-30,33,46H,4-23,39H2,1-3H3,(H,40,52)(H,41,47)(H,42,50)(H,43,51)(H,48,49)/t24-,25+,27-,28-,29-,30-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287650
PNG
((S)-3-({1-[2-Cyclohexyl-2-((R)-3-cyclohexyl-butyry...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CCC1CCCCC1)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C36H60N6O9/c1-5-18-37-34(49)31(23(4)43)40-33(48)27-15-11-20-41(27)35(50)25(21-29(45)46)38-32(47)26-14-9-10-19-42(26)36(51)30(22(2)3)39-28(44)17-16-24-12-7-6-8-13-24/h22-27,30-31,43H,5-21H2,1-4H3,(H,37,49)(H,38,47)(H,39,44)(H,40,48)(H,45,46)/t23-,25+,26+,27+,30+,31+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287636
PNG
((S)-3-({1-[(S)-6-Amino-2-((S)-3-cyclohexyl-butyryl...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H](C)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C38H65N7O9/c1-4-19-40-36(52)33(25(3)46)43-35(51)30-17-12-21-45(30)38(54)28(23-32(48)49)42-34(50)29-16-9-11-20-44(29)37(53)27(15-8-10-18-39)41-31(47)22-24(2)26-13-6-5-7-14-26/h24-30,33,46H,4-23,39H2,1-3H3,(H,40,52)(H,41,47)(H,42,50)(H,43,51)(H,48,49)/t24-,25-,27+,28+,29+,30+,33+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 162n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287628
PNG
((S)-3-({1-[(S)-2-(3-Cyclohexyl-propionylamino)-3-m...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C40H66N6O9/c1-4-20-41-38(53)34(26(3)47)44-37(52)31-19-13-22-45(31)39(54)29(24-33(49)50)42-36(51)30-18-11-12-21-46(30)40(55)35(28-16-9-6-10-17-28)43-32(48)23-25(2)27-14-7-5-8-15-27/h25-31,34-35,47H,4-24H2,1-3H3,(H,41,53)(H,42,51)(H,43,48)(H,44,52)(H,49,50)/t25-,26+,29-,30-,31-,34-,35-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50366439
PNG
(CHEMBL1793835)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)C1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C42H65N7O9/c1-4-20-44-40(56)37(27(3)50)47-38(54)33-18-12-21-48(33)42(58)32(24-36(52)53)46-39(55)34-23-29-15-8-9-16-30(29)25-49(34)41(57)31(17-10-11-19-43)45-35(51)22-26(2)28-13-6-5-7-14-28/h8-9,15-16,26-28,31-34,37,50H,4-7,10-14,17-25,43H2,1-3H3,(H,44,56)(H,45,51)(H,46,55)(H,47,54)(H,52,53)/t26-,27+,31-,32-,33-,34?,37-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 178n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287630
PNG
((S)-3-({1-[(S)-6-Amino-2-(3-cycloheptyl-propionyla...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCCCN)NC(=O)CCC1CCCCCC1)[C@@H](C)O
Show InChI InChI=1S/C38H65N7O9/c1-3-21-40-36(52)33(25(2)46)43-35(51)30-17-12-23-45(30)38(54)28(24-32(48)49)42-34(50)29-16-9-11-22-44(29)37(53)27(15-8-10-20-39)41-31(47)19-18-26-13-6-4-5-7-14-26/h25-30,33,46H,3-24,39H2,1-2H3,(H,40,52)(H,41,47)(H,42,50)(H,43,51)(H,48,49)/t25-,27+,28+,29+,30+,33+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 178n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287626
PNG
((S)-2-((2S,3R)-2-{(S)-2-[(S)-2-((S)-2-{(S)-2-[(S)-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C38H63N11O10S/c1-19(2)17-28(31(39)53)48-37(59)30(22(5)50)49-33(55)21(4)44-35(57)27(14-16-60-7)46-32(54)20(3)43-34(56)26(9-8-15-42-38(40)41)47-36(58)29(45-23(6)51)18-24-10-12-25(52)13-11-24/h10-13,19-22,26-30,50,52H,8-9,14-18H2,1-7H3,(H2,39,53)(H,43,56)(H,44,57)(H,45,51)(H,46,54)(H,47,58)(H,48,59)(H,49,55)(H4,40,41,42)/t20-,21-,22+,26-,27-,28-,29-,30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385143
PNG
(CHEMBL2035652)
Show SMILES O=C(NCCN1CCOCC1)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C18H21N3O2/c22-18(20-9-10-21-11-13-23-14-12-21)16-6-4-15(5-7-16)17-3-1-2-8-19-17/h1-8H,9-14H2,(H,20,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 274n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measur...


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385149
PNG
(CHEMBL2035649)
Show SMILES O=C(Nc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
Show InChI InChI=1S/C26H28N6O4/c33-24(20-18-27-25(28-19-20)36-23-4-2-1-3-5-23)29-21-6-8-22(9-7-21)30-10-12-31(13-11-30)26(34)32-14-16-35-17-15-32/h1-9,18-19H,10-17H2,(H,29,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287640
PNG
(1-[(S)-2-((R)-3-Cyclohexyl-butyrylamino)-3-methyl-...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C38H66N6O7S/c1-7-19-39-36(49)33(26(5)45)42-35(48)30-17-13-21-43(30)37(50)28(18-22-52-6)40-34(47)29-16-11-12-20-44(29)38(51)32(24(2)3)41-31(46)23-25(4)27-14-9-8-10-15-27/h24-30,32-33,45H,7-23H2,1-6H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t25-,26+,28-,29-,30-,32-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 293n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50366439
PNG
(CHEMBL1793835)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)C1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C42H65N7O9/c1-4-20-44-40(56)37(27(3)50)47-38(54)33-18-12-21-48(33)42(58)32(24-36(52)53)46-39(55)34-23-29-15-8-9-16-30(29)25-49(34)41(57)31(17-10-11-19-43)45-35(51)22-26(2)28-13-6-5-7-14-28/h8-9,15-16,26-28,31-34,37,50H,4-7,10-14,17-25,43H2,1-3H3,(H,44,56)(H,45,51)(H,46,55)(H,47,54)(H,52,53)/t26-,27+,31-,32-,33-,34?,37-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 303n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287649
PNG
((S)-3-({1-[2-((R)-3-Cyclohexyl-butyrylamino)-2-phe...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)c1ccccc1)[C@@H](C)O
Show InChI InChI=1S/C40H60N6O9/c1-4-20-41-38(53)34(26(3)47)44-37(52)31-19-13-22-45(31)39(54)29(24-33(49)50)42-36(51)30-18-11-12-21-46(30)40(55)35(28-16-9-6-10-17-28)43-32(48)23-25(2)27-14-7-5-8-15-27/h6,9-10,16-17,25-27,29-31,34-35,47H,4-5,7-8,11-15,18-24H2,1-3H3,(H,41,53)(H,42,51)(H,43,48)(H,44,52)(H,49,50)/t25-,26+,29-,30-,31-,34-,35-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 424n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385145
PNG
(CHEMBL2035654)
Show SMILES Oc1ccc2ccccc2c1-c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H24N2O3/c26-21-10-9-17-3-1-2-4-20(17)22(21)18-5-7-19(8-6-18)23(27)24-11-12-25-13-15-28-16-14-25/h1-10,26H,11-16H2,(H,24,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 662n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measur...


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
TRAIL receptor-1


(Homo sapiens (Human))
BDBM50287645
PNG
(1-[(S)-2-(3-Cyclohexyl-propionylamino)-3-methyl-bu...)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CCC1CCCCC1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C41H71N7O8/c1-7-8-17-29(40(55)47-23-14-19-32(47)38(53)46-35(27(6)49)39(54)44-30(36(42)51)24-25(2)3)43-37(52)31-18-12-13-22-48(31)41(56)34(26(4)5)45-33(50)21-20-28-15-10-9-11-16-28/h25-32,34-35,49H,7-24H2,1-6H3,(H2,42,51)(H,43,52)(H,44,54)(H,45,50)(H,46,53)/t27-,29+,30+,31+,32+,34+,35+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 755n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to compete for binding to DR4 using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385147
PNG
(CHEMBL2035656)
Show SMILES NCc1ccc2ccccc2c1-c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C24H27N3O2/c25-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)26-11-12-27-13-15-29-16-14-27/h1-10H,11-17,25H2,(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 845n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measur...


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287646
PNG
((S)-3-({1-[(2S,3R)-2-((R)-3-Cyclohexyl-butyrylamin...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O)[C@@H](C)O
Show InChI InChI=1S/C36H60N6O10/c1-5-16-37-34(50)30(22(3)43)40-33(49)27-15-11-18-41(27)35(51)25(20-29(46)47)38-32(48)26-14-9-10-17-42(26)36(52)31(23(4)44)39-28(45)19-21(2)24-12-7-6-8-13-24/h21-27,30-31,43-44H,5-20H2,1-4H3,(H,37,50)(H,38,48)(H,39,45)(H,40,49)(H,46,47)/t21-,22+,23+,25-,26-,27-,30-,31-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 1.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385146
PNG
(CHEMBL2035655)
Show SMILES OCc1ccc2ccccc2c1-c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C24H26N2O3/c27-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)25-11-12-26-13-15-29-16-14-26/h1-10,27H,11-17H2,(H,25,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.48E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measur...


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50366443
PNG
(CHEMBL1790407)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C36H63N7O9/c1-6-18-38-34(50)31(24(4)44)41-33(49)28-16-12-19-43(28)36(52)27(21-30(46)47)40-32(48)23(3)42(5)35(51)26(15-10-11-17-37)39-29(45)20-22(2)25-13-8-7-9-14-25/h22-28,31,44H,6-21,37H2,1-5H3,(H,38,50)(H,39,45)(H,40,48)(H,41,49)(H,46,47)/t22-,23-,24+,26-,27-,28-,31-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50366441
PNG
(CHEMBL1790416)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C37H63N7O9/c1-4-18-39-35(51)32(24(3)45)42-34(50)29-16-11-20-44(29)37(53)27(22-31(47)48)41-33(49)28-15-10-19-43(28)36(52)26(14-8-9-17-38)40-30(46)21-23(2)25-12-6-5-7-13-25/h23-29,32,45H,4-22,38H2,1-3H3,(H,39,51)(H,40,46)(H,41,49)(H,42,50)(H,47,48)/t23-,24+,26-,27-,28-,29-,32-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287643
PNG
((S)-3-({1-[(S)-2-(3-Cyclohexyl-propionylamino)-3-(...)
Show SMILES CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C39H62N8O9/c1-24(2)16-17-41-37(54)34(25(3)48)45-36(53)31-13-9-19-47(31)39(56)29(21-33(50)51)44-35(52)30-12-7-8-18-46(30)38(55)28(20-27-22-40-23-42-27)43-32(49)15-14-26-10-5-4-6-11-26/h22-26,28-31,34,48H,4-21H2,1-3H3,(H,40,42)(H,41,54)(H,43,49)(H,44,52)(H,45,53)(H,50,51)/t25-,28+,29+,30+,31+,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 3.15E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
TRAIL receptor-1


(Homo sapiens (Human))
BDBM50287634
PNG
((S)-4-[(S)-2-((1S,2R)-1-Carbamoyl-2-hydroxy-propyl...)
Show SMILES CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show InChI InChI=1S/C34H56N6O9/c1-19(2)28(37-26(42)17-20(3)22-11-6-5-7-12-22)34(49)40-15-9-8-13-24(40)31(46)36-23(18-27(43)44)33(48)39-16-10-14-25(39)32(47)38-29(21(4)41)30(35)45/h19-25,28-29,41H,5-18H2,1-4H3,(H2,35,45)(H,36,46)(H,37,42)(H,38,47)(H,43,44)/t20-,21+,23-,24-,25-,28-,29-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 3.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to compete for binding to DR4 using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385148
PNG
(CHEMBL2035648)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)c1ccc[nH]1
Show InChI InChI=1S/C16H19N3O2/c1-21-15-7-3-2-6-14(15)18-9-11-19(12-10-18)16(20)13-5-4-8-17-13/h2-8,17H,9-12H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.90E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS


Bioorg Med Chem Lett 22: 3795-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287652
PNG
(3-({(S)-1-[2-(3-Cyclohexyl-butyrylamino)-3-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)[C@@H](C)O
Show InChI InChI=1S/C34H57N5O9/c1-20(2)30(37-28(42)17-21(3)23-11-6-5-7-12-23)34(48)39-15-9-8-13-26(39)31(45)35-24(18-29(43)44)33(47)38-16-10-14-27(38)32(46)36-25(19-40)22(4)41/h20-27,30,40-41H,5-19H2,1-4H3,(H,35,45)(H,36,46)(H,37,42)(H,43,44)/t21-,22+,24-,25+,26-,27-,30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287633
PNG
(3-({(S)-(S)-1-[2-((S)-3-Cyclohexyl-butyrylamino)-6...)
Show SMILES CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C[C@@H](C)C1CCCCC1)C(=O)N1CCCCC1C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC
Show InChI InChI=1S/C48H83N7O10/c1-5-7-8-9-10-11-15-26-40(57)49-28-18-16-23-36(51-41(58)31-33(3)35-21-13-12-14-22-35)47(64)54-29-19-17-24-38(54)44(61)52-37(32-42(59)60)48(65)55-30-20-25-39(55)45(62)53-43(34(4)56)46(63)50-27-6-2/h33-39,43,56H,5-32H2,1-4H3,(H,49,57)(H,50,63)(H,51,58)(H,52,61)(H,53,62)(H,59,60)/t33-,34-,36+,37+,38?,39+,43+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50366442
PNG
(CHEMBL1790414)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C38H65N7O9/c1-4-19-40-36(52)33(25(3)46)43-35(51)29-16-9-11-20-44(29)38(54)28(23-32(48)49)42-34(50)30-17-12-21-45(30)37(53)27(15-8-10-18-39)41-31(47)22-24(2)26-13-6-5-7-14-26/h24-30,33,46H,4-23,39H2,1-3H3,(H,40,52)(H,41,47)(H,42,50)(H,43,51)(H,48,49)/t24-,25+,27-,28-,29-,30-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 1.60E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287654
PNG
((S)-4-((S)-2-Carbamoyl-pyrrolidin-1-yl)-3-({1-[(S)...)
Show SMILES CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C30H49N5O7/c1-18(2)26(33-24(36)16-19(3)20-10-5-4-6-11-20)30(42)35-14-8-7-12-23(35)28(40)32-21(17-25(37)38)29(41)34-15-9-13-22(34)27(31)39/h18-23,26H,4-17H2,1-3H3,(H2,31,39)(H,32,40)(H,33,36)(H,37,38)/t19-,21-,22-,23-,26-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 2.33E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287653
PNG
(1-[(S)-2-((R)-3-Cyclohexyl-butyrylamino)-3-methyl-...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC#C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C38H62N6O7/c1-7-15-28(37(50)43-22-14-19-30(43)35(48)42-33(26(6)45)36(49)39-20-8-2)40-34(47)29-18-12-13-21-44(29)38(51)32(24(3)4)41-31(46)23-25(5)27-16-10-9-11-17-27/h1,24-30,32-33,45H,8-23H2,2-6H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t25-,26+,28-,29-,30-,32-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 4.37E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287639
PNG
((S)-3-({1-[(S)-6-Amino-2-(4-cyclohexyl-heptanoylam...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCCCN)NC(=O)CCC(CCC)C1CCCCC1)[C@@H](C)O
Show InChI InChI=1S/C41H71N7O9/c1-4-14-28(29-15-7-6-8-16-29)20-21-34(50)44-30(17-9-11-22-42)40(56)47-24-12-10-18-32(47)37(53)45-31(26-35(51)52)41(57)48-25-13-19-33(48)38(54)46-36(27(3)49)39(55)43-23-5-2/h27-33,36,49H,4-26,42H2,1-3H3,(H,43,55)(H,44,50)(H,45,53)(H,46,54)(H,51,52)/t27-,28?,30+,31+,32+,33+,36+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287629
PNG
((S)-4-[(S)-2-((S)-2-Amino-1-propylcarbamoyl-ethylc...)
Show SMILES CCCNC(=O)[C@H](CN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C
Show InChI InChI=1S/C36H61N7O8/c1-5-16-38-32(47)26(21-37)40-34(49)28-15-11-18-42(28)35(50)25(20-30(45)46)39-33(48)27-14-9-10-17-43(27)36(51)31(22(2)3)41-29(44)19-23(4)24-12-7-6-8-13-24/h22-28,31H,5-21,37H2,1-4H3,(H,38,47)(H,39,48)(H,40,49)(H,41,44)(H,45,46)/t23-,25-,26-,27-,28-,31-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287635
PNG
(1-[(S)-2-(3-Cyclohexyl-propionylamino)-3-(3H-imida...)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC(C)C
Show InChI InChI=1S/C41H68N8O7/c1-5-6-15-31(40(55)49-23-12-17-34(49)38(53)47-36(28(4)50)39(54)43-21-20-27(2)3)46-37(52)33-16-10-11-22-48(33)41(56)32(24-30-25-42-26-44-30)45-35(51)19-18-29-13-8-7-9-14-29/h25-29,31-34,36,50H,5-24H2,1-4H3,(H,42,44)(H,43,54)(H,45,51)(H,46,52)(H,47,53)/t28-,31+,32+,33+,34+,36+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287631
PNG
(3-({1-[(S)-2-((R)-3-Cyclohexyl-butyrylamino)-3-met...)
Show SMILES CC(C)[C@H](NC(=O)C[C@@H](C)C1CCCCC1)C(=O)N1CCCCC1C(=O)NCCC(O)=O
Show InChI InChI=1S/C24H41N3O5/c1-16(2)22(26-20(28)15-17(3)18-9-5-4-6-10-18)24(32)27-14-8-7-11-19(27)23(31)25-13-12-21(29)30/h16-19,22H,4-15H2,1-3H3,(H,25,31)(H,26,28)(H,29,30)/t17-,19?,22+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB3-1


(Homo sapiens (Human))
BDBM50287644
PNG
(1-[(S)-2-(2-Cyclohexylamino-acetylamino)-3-methyl-...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CNC1CCCCC1)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C36H63N7O7S/c1-6-18-37-34(48)31(24(4)44)41-33(47)28-16-12-20-42(28)35(49)26(17-21-51-5)39-32(46)27-15-10-11-19-43(27)36(50)30(23(2)3)40-29(45)22-38-25-13-8-7-9-14-25/h23-28,30-31,38,44H,6-22H2,1-5H3,(H,37,48)(H,39,46)(H,40,45)(H,41,47)/t24-,26+,27+,28+,30+,31+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to compete for binding to Class II MHC using ELISA assay.


Bioorg Med Chem Lett 6: 1931-1936 (1996)


Article DOI: 10.1016/0960-894X(96)00348-4
BindingDB Entry DOI: 10.7270/Q2JM2B31
More data for this
Ligand-Target Pair