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2 similar compounds to monomer 50342030

Compile data set for download or QSAR
Wt: 1627.7
BDBM50221816
Wt: 1557.6
BDBM50342035

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50221816,50342035   
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
Oxytocin receptor


(HEK293)
BDBM50221816
PNG
(5-({N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S)-1-[...)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N([C@@H](CCCCN)C(N)=O)C(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/p-2/t43-,52-,53-,54-,55-,56-,57+/m0/s1
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1.95n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells


J Med Chem 50: 4976-85 (2007)


Article DOI: 10.1021/jm061404q
BindingDB Entry DOI: 10.7270/Q24X58NW
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50221816
PNG
(5-({N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S)-1-[...)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N([C@@H](CCCCN)C(N)=O)C(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/p-2/t43-,52-,53-,54-,55-,56-,57+/m0/s1
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UniChem

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Article
PubMed
2.10n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells


J Med Chem 50: 4976-85 (2007)


Article DOI: 10.1021/jm061404q
BindingDB Entry DOI: 10.7270/Q24X58NW
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50342035
PNG
(CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
149n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50342035
PNG
(CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1
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PubMed
963n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50221816
PNG
(5-({N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S)-1-[...)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N([C@@H](CCCCN)C(N)=O)C(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/p-2/t43-,52-,53-,54-,55-,56-,57+/m0/s1
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Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells


J Med Chem 50: 4976-85 (2007)


Article DOI: 10.1021/jm061404q
BindingDB Entry DOI: 10.7270/Q24X58NW
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50221816
PNG
(5-({N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S)-1-[...)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N([C@@H](CCCCN)C(N)=O)C(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/p-2/t43-,52-,53-,54-,55-,56-,57+/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells


J Med Chem 50: 4976-85 (2007)


Article DOI: 10.1021/jm061404q
BindingDB Entry DOI: 10.7270/Q24X58NW
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50342035
PNG
(CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1
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PC cid
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UniChem

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Article
PubMed
5.53E+4n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50342035
PNG
(CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair