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BDBM50209591 Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Atz)]-D-[Aph(Atz)]-Leu-ILys-Pro-DAla-NH2::CHEMBL388156::azaline B

SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)NC(=O)[C@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)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

InChI Key: InChIKey=VLGKQBGBPIVGBX-SIHJNPAHSA-N

Data: 4 IC50  1 Kd

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 5 hits for monomerid = 50209591   
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
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50209591
PNG
(Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Atz)]-D-[Aph(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)NC(=O)[C@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)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/C80H102ClN23O12/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103)/t46-,58-,59-,60-,61-,62+,63-,64+,65-,66-/m0/s1
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay

J Med Chem 50: 2067-77 (2007)


Article DOI: 10.1021/jm0613931
BindingDB Entry DOI: 10.7270/Q28G8KCX
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))		BDBM50209591
PNG
(Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Atz)]-D-[Aph(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)NC(=O)[C@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)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/C80H102ClN23O12/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103)/t46-,58-,59-,60-,61-,62+,63-,64+,65-,66-/m0/s1
PDB

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n/an/a 1.36n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay

J Med Chem 50: 2067-77 (2007)


Article DOI: 10.1021/jm0613931
BindingDB Entry DOI: 10.7270/Q28G8KCX
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))		BDBM50209591
PNG
(Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Atz)]-D-[Aph(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)NC(=O)[C@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)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/C80H102ClN23O12/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103)/t46-,58-,59-,60-,61-,62+,63-,64+,65-,66-/m0/s1
PDB

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n/an/an/a 1.58n/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Competitive antagonism of GnRH-induced response in the reporter gene assay

J Med Chem 44: 453-67 (2001)


BindingDB Entry DOI: 10.7270/Q28G8MF7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))		BDBM50209591
PNG
(Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Atz)]-D-[Aph(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)NC(=O)[C@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)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/C80H102ClN23O12/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103)/t46-,58-,59-,60-,61-,62+,63-,64+,65-,66-/m0/s1
PDB

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Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor

J Med Chem 48: 4851-60 (2005)


Article DOI: 10.1021/jm050134t
BindingDB Entry DOI: 10.7270/Q2ST7QMF
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))		BDBM50209591
PNG
(Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Atz)]-D-[Aph(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)NC(=O)[C@H](Cc1ccc(Nc2nnc(N)[nH]2)cc1)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/C80H102ClN23O12/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103)/t46-,58-,59-,60-,61-,62+,63-,64+,65-,66-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 6.90n/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells

J Med Chem 44: 453-67 (2001)


BindingDB Entry DOI: 10.7270/Q28G8MF7
More data for this
Ligand-Target Pair