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Compile Data Set for Download or QSAR

Found 3 hits from Discovery Chemistry, SmithKline Beecham Pharmaceuticals, New Frontiers Science Park, Harlow, Essex, UK. john_darker-1@sbphrd.com   
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
Orexin receptor 1


(Homo sapiens (Human))
BDBM50219319
PNG
(CHEMBL438925)
Show InChI InChI=1S/C152H243N47O44S4/c1-20-76(14)118(146(239)188-96(51-74(10)11)138(231)197-119(80(18)201)147(240)180-92(121(156)214)47-70(2)3)195-115(209)62-166-123(216)78(16)171-124(217)79(17)172-131(224)99(55-84-59-162-69-169-84)186-136(229)100(56-111(155)205)174-114(208)61-165-122(215)77(15)170-113(207)60-167-125(218)98(54-83-58-161-68-168-83)185-134(227)95(50-73(8)9)183-132(225)93(48-71(4)5)182-129(222)90(38-41-116(210)211)179-135(228)97(53-82-32-34-85(203)35-33-82)184-133(226)94(49-72(6)7)181-127(220)88(29-24-44-164-152(159)160)177-140(233)104-64-244-245-65-105-141(234)176-87(28-23-43-163-151(157)158)126(219)178-89(36-39-110(154)204)128(221)175-86(27-21-22-42-153)130(223)196-120(81(19)202)148(241)194-107(142(235)190-103(63-200)139(232)192-104)67-247-246-66-106(143(236)193-105)191-137(230)101(57-117(212)213)187-144(237)108-30-26-46-199(108)150(243)102(52-75(12)13)189-145(238)109-31-25-45-198(109)149(242)91-37-40-112(206)173-91/h32-35,58-59,68-81,86-109,118-120,200-203H,20-31,36-57,60-67,153H2,1-19H3,(H2,154,204)(H2,155,205)(H2,156,214)(H,161,168)(H,162,169)(H,165,215)(H,166,216)(H,167,218)(H,170,207)(H,171,217)(H,172,224)(H,173,206)(H,174,208)(H,175,221)(H,176,234)(H,177,233)(H,178,219)(H,179,228)(H,180,240)(H,181,220)(H,182,222)(H,183,225)(H,184,226)(H,185,227)(H,186,229)(H,187,237)(H,188,239)(H,189,238)(H,190,235)(H,191,230)(H,192,232)(H,193,236)(H,194,241)(H,195,209)(H,196,223)(H,197,231)(H,210,211)(H,212,213)(H4,157,158,163)(H4,159,160,164)/t76-,77-,78-,79-,80+,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
13n/an/an/an/an/an/an/an/a



Discovery Chemistry, SmithKline Beecham Pharmaceuticals, New Frontiers Science Park, Harlow, Essex, UK. john_darker-1@sbphrd.com

Curated by ChEMBL


Assay Description
Binding affinity to Orexin receptor type 1 was determined using laser scanning cytometry


Bioorg Med Chem Lett 11: 737-40 (2001)


Article DOI: 10.1016/s0960-894x(01)00043-9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50445184
PNG
(CHEMBL412459)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)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/C91H148N28O24/c1-17-48(12)73(89(142)117-63(31-47(10)11)88(141)119-74(52(16)120)90(143)110-59(75(94)128)27-43(2)3)118-71(125)40-101-77(130)50(14)106-78(131)51(15)107-82(135)66(34-55-37-98-42-104-55)116-87(140)67(35-68(93)122)108-70(124)39-100-76(129)49(13)105-69(123)38-102-80(133)65(33-54-36-97-41-103-54)115-85(138)62(30-46(8)9)113-84(137)61(29-45(6)7)112-81(134)58(24-25-72(126)127)109-86(139)64(32-53-20-22-56(121)23-21-53)114-83(136)60(28-44(4)5)111-79(132)57(92)19-18-26-99-91(95)96/h20-23,36-37,41-52,57-67,73-74,120-121H,17-19,24-35,38-40,92H2,1-16H3,(H2,93,122)(H2,94,128)(H,97,103)(H,98,104)(H,100,129)(H,101,130)(H,102,133)(H,105,123)(H,106,131)(H,107,135)(H,108,124)(H,109,139)(H,110,143)(H,111,132)(H,112,134)(H,113,137)(H,114,136)(H,115,138)(H,116,140)(H,117,142)(H,118,125)(H,119,141)(H,126,127)(H4,95,96,99)/t48-,49-,50-,51-,52+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
269n/an/an/an/an/an/an/an/a



Discovery Chemistry, SmithKline Beecham Pharmaceuticals, New Frontiers Science Park, Harlow, Essex, UK. john_darker-1@sbphrd.com

Curated by ChEMBL


Assay Description
Binding affinity to Orexin receptor type 1 was determined using laser scanning cytometry


Bioorg Med Chem Lett 11: 737-40 (2001)


Article DOI: 10.1016/s0960-894x(01)00043-9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50219318
PNG
(CHEMBL262404)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(C)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/C70H116N22O20/c1-15-36(10)56(69(111)90-47(21-35(8)9)68(110)92-57(40(14)93)70(112)85-44(58(73)100)18-32(2)3)91-54(97)29-77-60(102)38(12)82-61(103)39(13)83-64(106)49(23-42-26-75-31-80-42)89-67(109)50(24-51(72)94)84-53(96)28-76-59(101)37(11)81-52(95)27-78-63(105)48(22-41-25-74-30-79-41)88-66(108)46(20-34(6)7)87-65(107)45(19-33(4)5)86-62(104)43(71)16-17-55(98)99/h25-26,30-40,43-50,56-57,93H,15-24,27-29,71H2,1-14H3,(H2,72,94)(H2,73,100)(H,74,79)(H,75,80)(H,76,101)(H,77,102)(H,78,105)(H,81,95)(H,82,103)(H,83,106)(H,84,96)(H,85,112)(H,86,104)(H,87,107)(H,88,108)(H,89,109)(H,90,111)(H,91,97)(H,92,110)(H,98,99)/t36-,37-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-,50-,56-,57-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.61E+4n/an/an/an/an/an/an/an/a



Discovery Chemistry, SmithKline Beecham Pharmaceuticals, New Frontiers Science Park, Harlow, Essex, UK. john_darker-1@sbphrd.com

Curated by ChEMBL


Assay Description
Binding affinity to Orexin receptor type 1 was determined using laser scanning cytometry


Bioorg Med Chem Lett 11: 737-40 (2001)


Article DOI: 10.1016/s0960-894x(01)00043-9
More data for this
Ligand-Target Pair