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PubMed code 1280300

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50000006
PNG
(CHEMBL2370809 | [Ac-(D)Nal-(D)Cpa-(D)Pal-Ser-Lys(N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111)/t52-,62-,63-,64-,65-,66+,67-,68+,69-,70+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/a 0.350n/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
The binding affinity towards Gonadotropin-releasing hormone receptor


Citation and Details
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50000001
PNG
(CHEMBL2370818 | [Ac-(D)Nal-(D)Cpa-(D)Pal-Ser-Lys(a...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1S/C74H106ClN23O12/c1-42(2)35-55(64(104)87-54(22-11-12-31-80-43(3)4)70(110)98-34-16-23-60(98)69(109)83-44(5)61(76)101)88-63(103)53(21-10-14-33-82-74-93-72(78)95-97-74)85-62(102)52(20-9-13-32-81-73-92-71(77)94-96-73)86-68(108)59(41-99)91-67(107)58(39-48-17-15-30-79-40-48)90-66(106)57(37-46-25-28-51(75)29-26-46)89-65(105)56(84-45(6)100)38-47-24-27-49-18-7-8-19-50(49)36-47/h7-8,15,17-19,24-30,36,40,42-44,52-60,80,99H,9-14,16,20-23,31-35,37-39,41H2,1-6H3,(H2,76,101)(H,83,109)(H,84,100)(H,85,102)(H,86,108)(H,87,104)(H,88,103)(H,89,105)(H,90,106)(H,91,107)(H4,77,81,92,94,96)(H4,78,82,93,95,97)/t44-,52-,53-,54-,55-,56+,57-,58+,59-,60+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 0.480n/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
The binding affinity towards Gonadotropin-releasing hormone receptor


Citation and Details
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50000004
PNG
(CHEMBL2370808 | [Ac-(D)Nal-(D)Cpa-(D)Pal-Ser-Arg-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1S/C72H101ClN20O16/c1-38(2)31-52(63(101)88-51(17-11-29-81-72(77)78)69(107)93-30-12-18-57(93)68(106)83-39(3)59(74)97)89-62(100)50(25-26-58(96)82-40(4)60(98)84-41(5)70(108)109)87-61(99)49(16-10-28-80-71(75)76)86-67(105)56(37-94)92-66(104)55(35-45-13-9-27-79-36-45)91-65(103)54(33-43-20-23-48(73)24-21-43)90-64(102)53(85-42(6)95)34-44-19-22-46-14-7-8-15-47(46)32-44/h7-9,13-15,19-24,27,32,36,38-41,49-57,94H,10-12,16-18,25-26,28-31,33-35,37H2,1-6H3,(H2,74,97)(H,82,96)(H,83,106)(H,84,98)(H,85,95)(H,86,105)(H,87,99)(H,88,101)(H,89,100)(H,90,102)(H,91,103)(H,92,104)(H,108,109)(H4,75,76,80)(H4,77,78,81)/t39-,40-,41-,49-,50-,51-,52-,53+,54-,55+,56-,57+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 0.670n/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
The binding affinity towards Gonadotropin-releasing hormone receptor


Citation and Details
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50000003
PNG
(CHEMBL266716 | [Ac-(D)Nal-(D)Cpa-(D)Pal-Ser-Arg-(D...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1S/C69H92ClN19O12/c1-39(2)30-51(60(94)83-50(17-10-28-79-69(74)75)67(101)89-29-11-18-57(89)66(100)80-40(3)58(71)92)84-63(97)54(34-44-12-7-25-76-36-44)85-59(93)49(16-9-27-78-68(72)73)82-65(99)56(38-90)88-64(98)55(35-45-13-8-26-77-37-45)87-62(96)53(32-42-20-23-48(70)24-21-42)86-61(95)52(81-41(4)91)33-43-19-22-46-14-5-6-15-47(46)31-43/h5-8,12-15,19-26,31,36-37,39-40,49-57,90H,9-11,16-18,27-30,32-35,38H2,1-4H3,(H2,71,92)(H,80,100)(H,81,91)(H,82,99)(H,83,94)(H,84,97)(H,85,93)(H,86,95)(H,87,96)(H,88,98)(H4,72,73,78)(H4,74,75,79)/t40-,49-,50-,51-,52+,53-,54-,55+,56-,57+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 0.240n/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
The binding affinity towards Gonadotropin-releasing hormone receptor


Citation and Details
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50000007
PNG
(CHEMBL2370807 | [Ac-(D)Nal-(D)Cpa-(D)Pal-Ser-Orn(a...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNc1n[nH]c(N)n1)NC(=O)[C@H](CCCNc1n[nH]c(N)n1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1S/C72H102ClN23O12/c1-40(2)33-53(62(102)85-52(18-9-10-29-78-41(3)4)68(108)96-32-14-21-58(96)67(107)81-42(5)59(74)99)86-61(101)51(20-13-31-80-72-91-70(76)93-95-72)83-60(100)50(19-12-30-79-71-90-69(75)92-94-71)84-66(106)57(39-97)89-65(105)56(37-46-15-11-28-77-38-46)88-64(104)55(35-44-23-26-49(73)27-24-44)87-63(103)54(82-43(6)98)36-45-22-25-47-16-7-8-17-48(47)34-45/h7-8,11,15-17,22-28,34,38,40-42,50-58,78,97H,9-10,12-14,18-21,29-33,35-37,39H2,1-6H3,(H2,74,99)(H,81,107)(H,82,98)(H,83,100)(H,84,106)(H,85,102)(H,86,101)(H,87,103)(H,88,104)(H,89,105)(H4,75,79,90,92,94)(H4,76,80,91,93,95)/t42-,50-,51-,52-,53-,54+,55-,56+,57-,58+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 0.210n/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
The binding affinity towards Gonadotropin-releasing hormone receptor


Citation and Details
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50000002
PNG
(CHEMBL2370814 | [Ac-(D)Nal-(D)Cpa-(D)Pal-Ser-Lys(a...)
Show SMILES CCNC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
Show InChI InChI=1S/C75H108ClN23O12/c1-7-80-62(102)42-84-70(110)61-24-17-35-99(61)71(111)55(23-12-13-32-81-45(4)5)88-65(105)56(36-44(2)3)89-64(104)54(22-11-15-34-83-75-94-73(78)96-98-75)86-63(103)53(21-10-14-33-82-74-93-72(77)95-97-74)87-69(109)60(43-100)92-68(108)59(40-49-18-16-31-79-41-49)91-67(107)58(38-47-26-29-52(76)30-27-47)90-66(106)57(85-46(6)101)39-48-25-28-50-19-8-9-20-51(50)37-48/h8-9,16,18-20,25-31,37,41,44-45,53-61,81,100H,7,10-15,17,21-24,32-36,38-40,42-43H2,1-6H3,(H,80,102)(H,84,110)(H,85,101)(H,86,103)(H,87,109)(H,88,105)(H,89,104)(H,90,106)(H,91,107)(H,92,108)(H4,77,82,93,95,97)(H4,78,83,94,96,98)/t53-,54-,55-,56-,57+,58-,59+,60-,61+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 0.860n/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
The binding affinity towards Gonadotropin-releasing hormone receptor


Citation and Details
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50000005
PNG
(CHEMBL2370803 | [Ac-(D)Nal-(D)Cpa-(D)Pal-Ser-Lys(a...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
Show InChI InChI=1S/C73H104ClN23O12/c1-42(2)34-54(63(103)86-53(21-10-11-30-79-43(3)4)69(109)97-33-15-22-59(97)68(108)82-40-60(75)100)87-62(102)52(20-9-13-32-81-73-92-71(77)94-96-73)84-61(101)51(19-8-12-31-80-72-91-70(76)93-95-72)85-67(107)58(41-98)90-66(106)57(38-47-16-14-29-78-39-47)89-65(105)56(36-45-24-27-50(74)28-25-45)88-64(104)55(83-44(5)99)37-46-23-26-48-17-6-7-18-49(48)35-46/h6-7,14,16-18,23-29,35,39,42-43,51-59,79,98H,8-13,15,19-22,30-34,36-38,40-41H2,1-5H3,(H2,75,100)(H,82,108)(H,83,99)(H,84,101)(H,85,107)(H,86,103)(H,87,102)(H,88,104)(H,89,105)(H,90,106)(H4,76,80,91,93,95)(H4,77,81,92,94,96)/t51-,52-,53-,54-,55+,56-,57+,58-,59+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 0.860n/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
The binding affinity towards Gonadotropin-releasing hormone receptor


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%