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Compile Data Set for Download or QSAR

Found 1354 hits with Last Name = 'jin' and Initial = 'q'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mu-type opioid receptor


(MOUSE)
BDBM50033530
PNG
(CHEMBL121211 | N-[(3S,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


Article DOI: 10.1021/jm00018a026
BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033531
PNG
(CHEMBL333410 | N-[1-(2-Hydroxy-2-phenyl-ethyl)-3-m...)
Show SMILES CCC(=O)N(C1CCN(CC(O)c2ccccc2)CC1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3
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PubMed
0.00500n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


Article DOI: 10.1021/jm00018a026
BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110268
PNG
(CHEMBL2369895 | CSNLSTCVLGKLSQELc[DKLQK]YPRTNTGSGT...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C144H241N43O48S2/c1-65(2)47-85(174-139(231)110(70(11)12)182-136(228)98(64-237)180-141(233)113(73(15)194)185-135(227)97(62-191)179-129(221)89(51-69(9)10)171-130(222)90(53-103(150)199)172-134(226)95(60-189)177-116(208)77(147)63-236)117(209)157-56-106(202)160-78(25-17-19-41-145)119(211)168-88(50-68(7)8)128(220)178-96(61-190)133(225)166-83(36-39-102(149)198)123(215)164-84(37-40-109(205)206)124(216)170-87(49-67(5)6)127(219)173-92-55-105(201)155-43-21-27-80(162-122(214)82(35-38-101(148)197)165-126(218)86(48-66(3)4)169-120(212)79(163-131(92)223)26-18-20-42-146)121(213)176-93(52-75-31-33-76(196)34-32-75)142(234)187-46-24-30-100(187)137(229)167-81(28-22-44-156-144(153)154)125(217)184-112(72(14)193)140(232)175-91(54-104(151)200)132(224)183-111(71(13)192)138(230)159-57-107(203)161-94(59-188)118(210)158-58-108(204)181-114(74(16)195)143(235)186-45-23-29-99(186)115(152)207/h31-34,65-74,77-100,110-114,188-196,236-237H,17-30,35-64,145-147H2,1-16H3,(H2,148,197)(H2,149,198)(H2,150,199)(H2,151,200)(H2,152,207)(H,155,201)(H,157,209)(H,158,210)(H,159,230)(H,160,202)(H,161,203)(H,162,214)(H,163,223)(H,164,215)(H,165,218)(H,166,225)(H,167,229)(H,168,211)(H,169,212)(H,170,216)(H,171,222)(H,172,226)(H,173,219)(H,174,231)(H,175,232)(H,176,213)(H,177,208)(H,178,220)(H,179,221)(H,180,233)(H,181,204)(H,182,228)(H,183,224)(H,184,217)(H,185,227)(H,205,206)(H4,153,154,156)/t71-,72-,73-,74-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93?,94+,95+,96+,97+,98+,99-,100-,110+,111+,112+,113+,114+/m1/s1
PDB

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0.0230n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


Article DOI: 10.1021/jm010474o
BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50024170
PNG
(CHEMBL2369912)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C146H243N45O47S2/c1-67(2)46-87(177-141(234)112(72(11)12)185-138(231)101(65-240)183-143(236)115(75(15)198)188-137(230)100(63-195)182-130(223)91(50-71(9)10)173-132(225)93(53-105(151)202)175-136(229)98(61-193)180-118(211)80(149)64-239)119(212)159-56-108(205)163-81(26-17-20-40-147)121(214)170-90(49-70(7)8)129(222)181-99(62-194)135(228)168-85(36-38-104(150)201)124(217)167-86(37-39-111(208)209)125(218)172-89(48-69(5)6)128(221)176-95-55-107(204)157-42-22-19-28-83(165-131(224)92(52-78-59-189(156)66-162-78)174-127(220)88(47-68(3)4)171-122(215)82(166-133(95)226)27-18-21-41-148)123(216)179-96(51-77-32-34-79(200)35-33-77)144(237)191-45-25-31-103(191)139(232)169-84(29-23-43-158-146(154)155)126(219)187-114(74(14)197)142(235)178-94(54-106(152)203)134(227)186-113(73(13)196)140(233)161-57-109(206)164-97(60-192)120(213)160-58-110(207)184-116(76(16)199)145(238)190-44-24-30-102(190)117(153)210/h32-35,59,66-76,80-103,112-116,192-200,239-240H,17-31,36-58,60-65,147-149,156H2,1-16H3,(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,210)(H,157,204)(H,159,212)(H,160,213)(H,161,233)(H,163,205)(H,164,206)(H,165,224)(H,166,226)(H,167,217)(H,168,228)(H,169,232)(H,170,214)(H,171,215)(H,172,218)(H,173,225)(H,174,220)(H,175,229)(H,176,221)(H,177,234)(H,178,235)(H,179,216)(H,180,211)(H,181,222)(H,182,223)(H,183,236)(H,184,207)(H,185,231)(H,186,227)(H,187,219)(H,188,230)(H,208,209)(H4,154,155,158)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,103-,112+,113+,114+,115+,116+/m1/s1
PDB

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Article
PubMed
0.0500n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


Article DOI: 10.1021/jm010474o
BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110272
PNG
(CHEMBL2369907 | CSNLSTCVLGKLSQELc[DKLHK]YPRTNTGSGT...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C146H243N45O47S2/c1-67(2)46-87(177-141(234)112(72(11)12)185-138(231)101(65-240)183-143(236)115(75(15)198)188-137(230)100(63-195)182-130(223)91(50-71(9)10)173-132(225)93(53-105(151)202)175-136(229)98(61-193)180-118(211)80(149)64-239)119(212)159-56-108(205)163-81(26-17-20-40-147)121(214)170-90(49-70(7)8)129(222)181-99(62-194)135(228)168-85(36-38-104(150)201)124(217)167-86(37-39-111(208)209)125(218)172-89(48-69(5)6)128(221)176-95-55-107(204)157-42-22-19-28-83(165-131(224)92(52-78-59-189(156)66-162-78)174-127(220)88(47-68(3)4)171-122(215)82(166-133(95)226)27-18-21-41-148)123(216)179-96(51-77-32-34-79(200)35-33-77)144(237)191-45-25-31-103(191)139(232)169-84(29-23-43-158-146(154)155)126(219)187-114(74(14)197)142(235)178-94(54-106(152)203)134(227)186-113(73(13)196)140(233)161-57-109(206)164-97(60-192)120(213)160-58-110(207)184-116(76(16)199)145(238)190-44-24-30-102(190)117(153)210/h32-35,59,66-76,80-103,112-116,192-200,239-240H,17-31,36-58,60-65,147-149,156H2,1-16H3,(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,210)(H,157,204)(H,159,212)(H,160,213)(H,161,233)(H,163,205)(H,164,206)(H,165,224)(H,166,226)(H,167,217)(H,168,228)(H,169,232)(H,170,214)(H,171,215)(H,172,218)(H,173,225)(H,174,220)(H,175,229)(H,176,221)(H,177,234)(H,178,235)(H,179,216)(H,180,211)(H,181,222)(H,182,223)(H,183,236)(H,184,207)(H,185,231)(H,186,227)(H,187,219)(H,188,230)(H,208,209)(H4,154,155,158)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96?,97+,98+,99+,100+,101+,102-,103-,112+,113+,114+,115+,116+/m1/s1
PDB

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DrugBank
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KEGG
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UniChem

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Article
PubMed
0.0510n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


Article DOI: 10.1021/jm010474o
BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033533
PNG
(CHEMBL121403 | N-[(3R,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m1/s1
PDB

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0.0600n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


Article DOI: 10.1021/jm00018a026
BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110275
PNG
(CGNLSTCBLGTYTQDF[DKFHO]YPQTAIGVGAP-amide | CHEMBL2...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCC[C@H](NC(Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C152H229N39O43S2/c1-16-18-39-94(171-143(225)108(73-236)183-150(232)125(84(15)196)189-142(224)107(71-192)182-135(217)99(57-76(5)6)176-138(220)103(63-113(157)200)169-116(203)68-161-129(211)91(154)72-235)132(214)175-98(56-75(3)4)130(212)162-69-118(205)185-122(81(12)193)148(230)180-101(60-87-37-26-21-27-38-87)141(223)188-124(83(14)195)149(231)173-95(48-50-111(155)198)133(215)179-105(65-119(206)207)140(222)177-100(59-86-35-24-20-25-36-86)136(218)178-104-64-114(201)160-53-30-41-93(168-102(62-89-66-159-74-165-89)137(219)174-97(58-85-33-22-19-23-34-85)126(208)92(170-139(104)221)40-28-29-52-153)131(213)181-106(61-88-44-46-90(197)47-45-88)152(234)191-55-32-43-110(191)144(226)172-96(49-51-112(156)199)134(216)187-123(82(13)194)147(229)167-79(10)128(210)186-121(78(9)17-2)146(228)164-70-117(204)184-120(77(7)8)145(227)163-67-115(202)166-80(11)151(233)190-54-31-42-109(190)127(158)209/h19-27,33-38,44-47,66,74-84,91-110,120-125,168,192-197,235-236H,16-18,28-32,39-43,48-65,67-73,153-154H2,1-15H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,209)(H,159,165)(H,160,201)(H,161,211)(H,162,212)(H,163,227)(H,164,228)(H,166,202)(H,167,229)(H,169,203)(H,170,221)(H,171,225)(H,172,226)(H,173,231)(H,174,219)(H,175,214)(H,176,220)(H,177,222)(H,178,218)(H,179,215)(H,180,230)(H,181,213)(H,182,217)(H,183,232)(H,184,204)(H,185,205)(H,186,210)(H,187,216)(H,188,223)(H,189,224)(H,206,207)/t78-,79-,80-,81+,82+,83+,84+,91-,92-,93-,94-,95-,96-,97?,98-,99-,100-,101-,102?,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
PDB

Reactome pathway
KEGG

DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0690n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


Article DOI: 10.1021/jm010474o
BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110265
PNG
(CHEMBL2369886 | CSNLSTCVLGKLSQELc[DKLHO]YPRTNTGSGT...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCC[C@H](NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C145H241N45O47S2/c1-66(2)45-86(176-140(233)111(71(11)12)184-137(230)100(64-239)182-142(235)114(74(15)197)187-136(229)99(62-194)181-129(222)90(49-70(9)10)172-131(224)92(52-104(150)201)174-135(228)97(60-192)179-117(210)79(148)63-238)118(211)158-55-107(204)162-80(25-17-19-39-146)120(213)169-89(48-69(7)8)128(221)180-98(61-193)134(227)167-84(35-37-103(149)200)123(216)166-85(36-38-110(207)208)124(217)171-88(47-68(5)6)127(220)175-94-54-106(203)156-41-21-27-82(165-130(223)91(51-77-58-188(155)65-161-77)173-126(219)87(46-67(3)4)170-121(214)81(164-132(94)225)26-18-20-40-147)122(215)178-95(50-76-31-33-78(199)34-32-76)143(236)190-44-24-30-102(190)138(231)168-83(28-22-42-157-145(153)154)125(218)186-113(73(14)196)141(234)177-93(53-105(151)202)133(226)185-112(72(13)195)139(232)160-56-108(205)163-96(59-191)119(212)159-57-109(206)183-115(75(16)198)144(237)189-43-23-29-101(189)116(152)209/h31-34,58,65-75,79-102,111-115,191-199,238-239H,17-30,35-57,59-64,146-148,155H2,1-16H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,209)(H,156,203)(H,158,211)(H,159,212)(H,160,232)(H,162,204)(H,163,205)(H,164,225)(H,165,223)(H,166,216)(H,167,227)(H,168,231)(H,169,213)(H,170,214)(H,171,217)(H,172,224)(H,173,219)(H,174,228)(H,175,220)(H,176,233)(H,177,234)(H,178,215)(H,179,210)(H,180,221)(H,181,222)(H,182,235)(H,183,206)(H,184,230)(H,185,226)(H,186,218)(H,187,229)(H,207,208)(H4,153,154,157)/t72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95?,96+,97+,98+,99+,100+,101-,102-,111+,112+,113+,114+,115+/m1/s1
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0.0690n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


Article DOI: 10.1021/jm010474o
BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033534
PNG
(CHEMBL338510 | N-[(3S,4S)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


Article DOI: 10.1021/jm00018a026
BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033536
PNG
(CHEMBL121494 | N-[(3R,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


Article DOI: 10.1021/jm00018a026
BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033530
PNG
(CHEMBL121211 | N-[(3S,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


Article DOI: 10.1021/jm00018a026
BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50412340
PNG
(CHEMBL540359)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1
Show InChI InChI=1S/C33H40N4O6/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42)/p+1/t27-,30-,37?/m0/s1
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M1 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110273
PNG
(CGNLSTCMLGTYTQDFc[DKFHK]FPQTAIGVGAP-amide | CHEMBL...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCC[C@H](NC(Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C152H229N39O43S3/c1-16-78(8)121(146(228)164-70-117(204)184-120(77(6)7)145(227)163-67-115(202)166-80(10)151(233)190-53-30-40-109(190)127(158)209)186-128(210)79(9)167-147(229)123(82(12)194)187-134(216)95(47-49-112(156)199)172-144(226)110-41-31-54-191(110)152(234)106(61-87-36-24-19-25-37-87)181-131(213)93-39-27-29-52-160-114(201)64-104(139(221)170-92(38-26-28-51-153)126(208)97(58-85-32-20-17-21-33-85)174-137(219)102(168-93)62-89-66-159-74-165-89)178-136(218)100(59-86-34-22-18-23-35-86)177-140(222)105(65-119(206)207)179-132(214)94(46-48-111(155)198)173-149(231)124(83(13)195)188-141(223)101(60-88-42-44-90(197)45-43-88)180-148(230)122(81(11)193)185-118(205)69-162-130(212)98(56-75(2)3)175-133(215)96(50-55-237-15)171-143(225)108(73-236)183-150(232)125(84(14)196)189-142(224)107(71-192)182-135(217)99(57-76(4)5)176-138(220)103(63-113(157)200)169-116(203)68-161-129(211)91(154)72-235/h17-25,32-37,42-45,66,74-84,91-110,120-125,168,192-197,235-236H,16,26-31,38-41,46-65,67-73,153-154H2,1-15H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,209)(H,159,165)(H,160,201)(H,161,211)(H,162,212)(H,163,227)(H,164,228)(H,166,202)(H,167,229)(H,169,203)(H,170,221)(H,171,225)(H,172,226)(H,173,231)(H,174,219)(H,175,215)(H,176,220)(H,177,222)(H,178,218)(H,179,214)(H,180,230)(H,181,213)(H,182,217)(H,183,232)(H,184,204)(H,185,205)(H,186,210)(H,187,216)(H,188,223)(H,189,224)(H,206,207)/t78-,79-,80-,81+,82+,83+,84+,91-,92-,93-,94-,95-,96-,97?,98-,99-,100-,101-,102?,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
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0.560n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


Article DOI: 10.1021/jm010474o
BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033537
PNG
(CHEMBL121060 | N-[(3S,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m0/s1
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2.89n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


Article DOI: 10.1021/jm00018a026
BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50412340
PNG
(CHEMBL540359)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1
Show InChI InChI=1S/C33H40N4O6/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42)/p+1/t27-,30-,37?/m0/s1
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3.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 by scintillatio...


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202644
PNG
(US9242957, 8)
Show SMILES N=C(Nc1ccc(CNCCc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
Show InChI InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-19(9-11-20)17-28-13-12-18-4-1-5-21(16-18)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
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5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202643
PNG
(US9242957, 7)
Show SMILES N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
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5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110267
PNG
(CGNLSTCBLGTYTQDFNKFHZYPQTAIGVGAP-amide | CHEMBL236...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)N[C@@H](CCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C152H231N39O44S2/c1-17-20-36-94(171-143(226)108(72-237)183-150(233)125(83(16)196)189-142(225)107(70-192)182-135(218)99(56-75(6)7)176-138(221)103(62-113(157)201)169-116(204)67-161-129(212)91(154)71-236)132(215)175-98(55-74(4)5)130(213)162-68-118(206)185-122(80(13)193)148(231)180-101(59-86-40-44-89(197)45-41-86)141(224)188-124(82(15)195)149(232)173-95(48-50-111(155)199)133(216)179-105(64-119(207)208)140(223)177-100(58-85-34-25-22-26-35-85)136(219)178-104(63-114(158)202)139(222)170-92(37-27-28-52-153)126(209)97(57-84-32-23-21-24-33-84)174-137(220)102(61-88-65-160-73-165-88)168-93(31-18-2)131(214)181-106(60-87-42-46-90(198)47-43-87)152(235)191-54-30-39-110(191)144(227)172-96(49-51-112(156)200)134(217)187-123(81(14)194)147(230)167-78(11)128(211)186-121(77(10)19-3)146(229)164-69-117(205)184-120(76(8)9)145(228)163-66-115(203)166-79(12)151(234)190-53-29-38-109(190)127(159)210/h21-26,32-35,40-47,65,73-83,91-110,120-125,168,192-198,236-237H,17-20,27-31,36-39,48-64,66-72,153-154H2,1-16H3,(H2,155,199)(H2,156,200)(H2,157,201)(H2,158,202)(H2,159,210)(H,160,165)(H,161,212)(H,162,213)(H,163,228)(H,164,229)(H,166,203)(H,167,230)(H,169,204)(H,170,222)(H,171,226)(H,172,227)(H,173,232)(H,174,220)(H,175,215)(H,176,221)(H,177,223)(H,178,219)(H,179,216)(H,180,231)(H,181,214)(H,182,218)(H,183,233)(H,184,205)(H,185,206)(H,186,211)(H,187,217)(H,188,224)(H,189,225)(H,207,208)/t77-,78-,79-,80+,81+,82+,83+,91-,92-,93-,94-,95-,96-,97?,98-,99-,100-,101-,102?,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


Article DOI: 10.1021/jm010474o
BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033532
PNG
(CHEMBL435380 | N-[(3S,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22-/m0/s1
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5.85n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


Article DOI: 10.1021/jm00018a026
BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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7n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 6...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50446250
PNG
(CHEMBL3109188 | US9732037, Compound 9)
Show SMILES Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m1/s1
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9.70n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex mea...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446250
PNG
(CHEMBL3109188 | US9732037, Compound 9)
Show SMILES Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m1/s1
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10n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM196648
PNG
(US9212144, 3 | US9242957, 65)
Show SMILES Fc1cccc(CCNCc2cccc(NC(=N)c3cccs3)c2)c1
Show InChI InChI=1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)
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11n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM190667
PNG
(US10759791, Compound 14j | nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50023383
PNG
(CHEMBL3325611)
Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25+/m0/s1
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13n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS using L-arginine substrate


Bioorg Med Chem Lett 24: 4504-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.079
BindingDB Entry DOI: 10.7270/Q2542Q57
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM190667
PNG
(US10759791, Compound 14j | nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202651
PNG
(US9242957, QJ-II-194)
Show SMILES N=C(Nc1cccc(COC[C@H]2NCC[C@@H]2OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-13-37-26)33-22-7-1-5-20(15-22)17-35-19-24-25(11-12-32-24)36-18-21-6-2-8-23(16-21)34-29(31)27-10-4-14-38-27/h1-10,13-16,24-25,32H,11-12,17-19H2,(H2,30,33)(H2,31,34)/t24-,25+/m1/s1
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13.2n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50023384
PNG
(CHEMBL3325610 | US9242957, QJ-II-203)
Show SMILES NC[C@@H](COCc1cccc(NC(=N)c2cccs2)c1)OCc1cccc(NC(=N)c2cccs2)c1
Show InChI InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m0/s1
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14.7n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50023384
PNG
(CHEMBL3325610 | US9242957, QJ-II-203)
Show SMILES NC[C@@H](COCc1cccc(NC(=N)c2cccs2)c1)OCc1cccc(NC(=N)c2cccs2)c1
Show InChI InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m0/s1
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15n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS using L-arginine substrate


Bioorg Med Chem Lett 24: 4504-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.079
BindingDB Entry DOI: 10.7270/Q2542Q57
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM190667
PNG
(US10759791, Compound 14j | nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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16n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Rattus norvegicus)
BDBM190667
PNG
(US10759791, Compound 14j | nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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16n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM152712
PNG
(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
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17n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)


BindingDB Entry DOI: 10.7270/Q21N83G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM152712
PNG
(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
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17n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Rattus norvegicus)
BDBM152712
PNG
(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
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17n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM152723
PNG
(N-[3-({[(3S,5R)-5-({[3-(thiophene-2-imidamido)phen...)
Show SMILES N=C(Nc1cccc(COC[C@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25+/m1/s1
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21n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS using L-arginine substrate


Bioorg Med Chem Lett 24: 4504-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.079
BindingDB Entry DOI: 10.7270/Q2542Q57
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM152720
PNG
(N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...)
Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1
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21.4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM152720
PNG
(N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...)
Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1
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22n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS using L-arginine substrate


Bioorg Med Chem Lett 24: 4504-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.079
BindingDB Entry DOI: 10.7270/Q2542Q57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202649
PNG
(US9242957, QJ-II-195)
Show SMILES N=C(Nc1cccc(COCC2NCCC2OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-13-37-26)33-22-7-1-5-20(15-22)17-35-19-24-25(11-12-32-24)36-18-21-6-2-8-23(16-21)34-29(31)27-10-4-14-38-27/h1-10,13-16,24-25,32H,11-12,17-19H2,(H2,30,33)(H2,31,34)
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22.1n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50093349
PNG
(CHEMBL3586664 | US9951014, Name 19c)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)
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24n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)


BindingDB Entry DOI: 10.7270/Q21N83G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50014717
PNG
(CHEMBL3262026 | US10759791, Compound 8R | US995101...)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m0/s1
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24n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50014717
PNG
(CHEMBL3262026 | US10759791, Compound 8R | US995101...)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m0/s1
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24n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)


BindingDB Entry DOI: 10.7270/Q21N83G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50014710
PNG
(CHEMBL3262019 | US10759791, Compound 4)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)C(O)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)
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25n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Rattus norvegicus)
BDBM190668
PNG
(US10759791, Compound 14k | nNOS inhibitor, 6)
Show SMILES CN(C)CCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-9-17(21-18(19)10-14)7-6-16-11-15(12-20-13-16)5-4-8-22(2)3/h9-13H,4-8H2,1-3H3,(H2,19,21)
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25n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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25n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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25n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)


BindingDB Entry DOI: 10.7270/Q21N83G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM190668
PNG
(US10759791, Compound 14k | nNOS inhibitor, 6)
Show SMILES CN(C)CCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-9-17(21-18(19)10-14)7-6-16-11-15(12-20-13-16)5-4-8-22(2)3/h9-13H,4-8H2,1-3H3,(H2,19,21)
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25n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50446252
PNG
(CHEMBL3109186 | US9732037, Compound 6)
Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1
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26n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex mea...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446252
PNG
(CHEMBL3109186 | US9732037, Compound 6)
Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1
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26n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202653
PNG
(US9242957, QJ-III-33)
Show SMILES N=C(Nc1ccc(OC[C@H]2NCC[C@@H]2Oc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
Show InChI InChI=1S/C27H27N5O2S2/c28-26(24-6-2-14-35-24)31-18-8-10-20(11-9-18)33-17-22-23(12-13-30-22)34-21-5-1-4-19(16-21)32-27(29)25-7-3-15-36-25/h1-11,14-16,22-23,30H,12-13,17H2,(H2,28,31)(H2,29,32)/t22-,23+/m1/s1
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27n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50023386
PNG
(CHEMBL3327299)
Show SMILES N=C(Nc1ccc(OC[C@@H]2C[C@H](CN2)Oc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
Show InChI InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1
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27n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS using L-arginine substrate


Bioorg Med Chem Lett 24: 4504-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.079
BindingDB Entry DOI: 10.7270/Q2542Q57
More data for this
Ligand-Target Pair
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