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BDBM85840 [N-acetyl]h alpha-CGRP8-37

SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=BQPBENPTPYLROA-AWLCDEQTSA-N

Data: 2 KI

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 2 hits for monomerid = 85840   
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
RAMP1


(PIG)		BDBM85840
PNG
([N-acetyl]h alpha-CGRP8-37)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:168.172,58.60,167.169,142.142,126.126,117.117,199.201,103.103,64.64,17.21,25.32,78.78,213.215,50.51,wD:153.154,174.176,182.184,134.134,193.195,110.110,4.4,72.72,36.43,89.89,46.47,163.166,208.211,12.12,(77.08,2.16,;77.08,.62,;75.75,-.15,;78.41,-.15,;78.41,-1.69,;79.75,-2.46,;81.08,-1.69,;81.08,-.15,;82.42,-2.46,;83.75,-1.69,;85.08,-2.46,;85.08,-4,;86.42,-1.69,;86.42,-.15,;87.75,-2.46,;89.08,-1.69,;89.08,-.15,;90.42,-2.46,;90.42,-4,;91.75,-4.77,;91.75,-6.31,;93.08,-4,;91.75,-1.69,;91.75,-.15,;90.42,.62,;93.08,.62,;94.42,-.15,;94.42,-1.69,;95.75,-2.46,;95.75,-4,;97.09,-4.77,;97.09,-6.31,;98.42,-4,;93.08,2.16,;94.42,2.93,;95.75,2.16,;94.42,4.47,;93.08,5.24,;93.08,6.79,;91.84,7.69,;92.31,9.15,;93.85,9.15,;94.33,7.69,;95.75,5.24,;97.09,4.47,;97.09,2.93,;98.42,5.24,;99.75,4.47,;101.09,5.24,;101.09,6.79,;102.42,4.47,;103.75,5.24,;103.75,6.78,;105.09,7.55,;102.42,7.55,;102.42,2.93,;103.75,2.16,;101.09,2.16,;98.42,6.79,;97.09,7.56,;99.75,7.56,;77.08,-2.46,;75.75,-1.69,;77.08,-4,;75.75,-4.77,;75.75,-6.31,;77.08,-7.08,;77.08,-8.62,;78.41,-6.31,;74.41,-4,;74.41,-2.46,;73.08,-4.77,;71.75,-4,;71.75,-2.46,;73.08,-1.69,;70.41,-4.77,;70.41,-6.31,;69.08,-4,;67.74,-4.77,;67.74,-6.31,;69.08,-7.08,;69.08,-8.62,;70.41,-9.39,;70.41,-10.93,;71.75,-11.7,;69.08,-11.7,;66.41,-4,;66.41,-2.46,;65.08,-4.77,;63.74,-4,;63.74,-2.46,;65.08,-1.69,;62.41,-4.77,;62.41,-6.31,;61.08,-4,;59.74,-4.77,;58.41,-4,;58.41,-2.46,;57.07,-4.77,;55.74,-4,;54.41,-4.77,;54.41,-6.31,;53.07,-4,;51.74,-4.77,;51.74,-6.31,;53.07,-7.08,;50.41,-7.08,;50.41,-4,;50.41,-2.46,;49.07,-4.77,;47.74,-4,;47.74,-2.46,;49.07,-1.69,;46.41,-1.69,;46.41,-4.77,;46.41,-6.31,;45.07,-4,;43.74,-4.77,;43.74,-6.31,;45.07,-7.08,;45.07,-8.62,;46.41,-9.39,;46.41,-10.93,;42.4,-4,;42.4,-2.46,;41.07,-4.77,;39.74,-4,;38.4,-4.77,;38.4,-6.31,;37.07,-7.08,;39.74,-7.08,;39.74,-2.46,;41.07,-1.69,;38.4,-1.69,;38.4,-.15,;39.74,.62,;39.74,2.16,;41.07,2.93,;38.4,2.93,;37.07,.62,;37.07,2.16,;35.74,-.15,;34.4,.62,;33.07,-.15,;33.07,-1.69,;31.73,-2.46,;31.73,-4,;33.07,-4.77,;34.4,-4,;34.4,-2.46,;34.4,2.16,;35.74,2.93,;33.07,2.93,;33.07,4.47,;34.4,5.24,;34.4,6.79,;35.74,4.47,;31.73,5.24,;30.4,4.47,;31.73,6.79,;32.98,7.69,;32.5,9.15,;30.96,9.15,;30.49,7.69,;29.02,7.21,;28.7,5.71,;27.88,8.24,;26.41,7.77,;26.09,6.26,;27.24,5.23,;24.63,5.79,;25.27,8.8,;25.59,10.31,;23.81,8.32,;22.66,9.35,;22.98,10.86,;21.84,11.89,;22.16,13.4,;20.37,11.42,;21.2,8.88,;20.05,9.91,;20.88,7.37,;19.41,6.9,;18.27,7.93,;16.8,7.45,;18.59,9.43,;19.09,5.39,;20.24,4.36,;17.63,4.91,;17.31,3.41,;15.84,2.93,;14.7,3.96,;15.52,1.42,;14.06,.95,;12.91,1.98,;11.45,1.5,;13.74,-.56,;14.88,-1.59,;12.27,-1.03,;11.95,-2.54,;13.1,-3.57,;12.78,-5.08,;13.92,-6.11,;13.6,-7.61,;14.74,-8.64,;10.49,-3.02,;9.34,-1.99,;10.17,-4.52,;8.7,-5,;7.56,-3.97,;8.38,-6.5,;9.53,-7.53,;6.92,-6.98,;6.6,-8.49,;7.74,-9.52,;7.42,-11.02,;5.96,-11.5,;5.64,-13.01,;6.78,-14.04,;8.25,-13.56,;8.57,-12.05,;5.13,-8.96,;3.99,-7.93,;4.81,-10.47,)|
Show InChI InChI=1S/C141H232N44O39/c1-67(2)49-88(163-104(196)61-156-115(200)75(17)160-122(207)89(50-68(3)4)170-120(205)85(41-32-46-153-140(148)149)165-125(210)92(54-82-58-152-66-159-82)175-138(223)113(78(20)190)184-135(220)108(71(9)10)162-79(21)191)123(208)171-90(51-69(5)6)124(209)178-98(65-188)131(216)167-86(42-33-47-154-141(150)151)121(206)177-96(63-186)117(202)157-59-103(195)155-60-106(198)179-109(72(11)12)136(221)181-110(73(13)14)134(219)168-84(40-29-31-45-143)119(204)173-93(55-100(144)192)127(212)174-94(56-101(145)193)126(211)172-91(53-81-37-26-23-27-38-81)128(213)182-111(74(15)16)139(224)185-48-34-43-99(185)132(217)183-112(77(19)189)137(222)176-95(57-102(146)194)129(214)180-107(70(7)8)133(218)158-62-105(197)164-97(64-187)130(215)166-83(39-28-30-44-142)118(203)161-76(18)116(201)169-87(114(147)199)52-80-35-24-22-25-36-80/h22-27,35-38,58,66-78,83-99,107-113,186-190H,28-34,39-57,59-65,142-143H2,1-21H3,(H2,144,192)(H2,145,193)(H2,146,194)(H2,147,199)(H,152,159)(H,155,195)(H,156,200)(H,157,202)(H,158,218)(H,160,207)(H,161,203)(H,162,191)(H,163,196)(H,164,197)(H,165,210)(H,166,215)(H,167,216)(H,168,219)(H,169,201)(H,170,205)(H,171,208)(H,172,211)(H,173,204)(H,174,212)(H,175,223)(H,176,222)(H,177,206)(H,178,209)(H,179,198)(H,180,214)(H,181,221)(H,182,213)(H,183,217)(H,184,220)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77+,78+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,107-,108-,109-,110-,111-,112-,113-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
PubMed
 1.30n/an/an/an/an/an/an/an/a



Creighton University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 299: 1086-94 (2001)


BindingDB Entry DOI: 10.7270/Q29C6W07
More data for this
Ligand-Target Pair
CGRP


(PIG)		BDBM85840
PNG
([N-acetyl]h alpha-CGRP8-37)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:168.172,58.60,167.169,142.142,126.126,117.117,199.201,103.103,64.64,17.21,25.32,78.78,213.215,50.51,wD:153.154,174.176,182.184,134.134,193.195,110.110,4.4,72.72,36.43,89.89,46.47,163.166,208.211,12.12,(77.08,2.16,;77.08,.62,;75.75,-.15,;78.41,-.15,;78.41,-1.69,;79.75,-2.46,;81.08,-1.69,;81.08,-.15,;82.42,-2.46,;83.75,-1.69,;85.08,-2.46,;85.08,-4,;86.42,-1.69,;86.42,-.15,;87.75,-2.46,;89.08,-1.69,;89.08,-.15,;90.42,-2.46,;90.42,-4,;91.75,-4.77,;91.75,-6.31,;93.08,-4,;91.75,-1.69,;91.75,-.15,;90.42,.62,;93.08,.62,;94.42,-.15,;94.42,-1.69,;95.75,-2.46,;95.75,-4,;97.09,-4.77,;97.09,-6.31,;98.42,-4,;93.08,2.16,;94.42,2.93,;95.75,2.16,;94.42,4.47,;93.08,5.24,;93.08,6.79,;91.84,7.69,;92.31,9.15,;93.85,9.15,;94.33,7.69,;95.75,5.24,;97.09,4.47,;97.09,2.93,;98.42,5.24,;99.75,4.47,;101.09,5.24,;101.09,6.79,;102.42,4.47,;103.75,5.24,;103.75,6.78,;105.09,7.55,;102.42,7.55,;102.42,2.93,;103.75,2.16,;101.09,2.16,;98.42,6.79,;97.09,7.56,;99.75,7.56,;77.08,-2.46,;75.75,-1.69,;77.08,-4,;75.75,-4.77,;75.75,-6.31,;77.08,-7.08,;77.08,-8.62,;78.41,-6.31,;74.41,-4,;74.41,-2.46,;73.08,-4.77,;71.75,-4,;71.75,-2.46,;73.08,-1.69,;70.41,-4.77,;70.41,-6.31,;69.08,-4,;67.74,-4.77,;67.74,-6.31,;69.08,-7.08,;69.08,-8.62,;70.41,-9.39,;70.41,-10.93,;71.75,-11.7,;69.08,-11.7,;66.41,-4,;66.41,-2.46,;65.08,-4.77,;63.74,-4,;63.74,-2.46,;65.08,-1.69,;62.41,-4.77,;62.41,-6.31,;61.08,-4,;59.74,-4.77,;58.41,-4,;58.41,-2.46,;57.07,-4.77,;55.74,-4,;54.41,-4.77,;54.41,-6.31,;53.07,-4,;51.74,-4.77,;51.74,-6.31,;53.07,-7.08,;50.41,-7.08,;50.41,-4,;50.41,-2.46,;49.07,-4.77,;47.74,-4,;47.74,-2.46,;49.07,-1.69,;46.41,-1.69,;46.41,-4.77,;46.41,-6.31,;45.07,-4,;43.74,-4.77,;43.74,-6.31,;45.07,-7.08,;45.07,-8.62,;46.41,-9.39,;46.41,-10.93,;42.4,-4,;42.4,-2.46,;41.07,-4.77,;39.74,-4,;38.4,-4.77,;38.4,-6.31,;37.07,-7.08,;39.74,-7.08,;39.74,-2.46,;41.07,-1.69,;38.4,-1.69,;38.4,-.15,;39.74,.62,;39.74,2.16,;41.07,2.93,;38.4,2.93,;37.07,.62,;37.07,2.16,;35.74,-.15,;34.4,.62,;33.07,-.15,;33.07,-1.69,;31.73,-2.46,;31.73,-4,;33.07,-4.77,;34.4,-4,;34.4,-2.46,;34.4,2.16,;35.74,2.93,;33.07,2.93,;33.07,4.47,;34.4,5.24,;34.4,6.79,;35.74,4.47,;31.73,5.24,;30.4,4.47,;31.73,6.79,;32.98,7.69,;32.5,9.15,;30.96,9.15,;30.49,7.69,;29.02,7.21,;28.7,5.71,;27.88,8.24,;26.41,7.77,;26.09,6.26,;27.24,5.23,;24.63,5.79,;25.27,8.8,;25.59,10.31,;23.81,8.32,;22.66,9.35,;22.98,10.86,;21.84,11.89,;22.16,13.4,;20.37,11.42,;21.2,8.88,;20.05,9.91,;20.88,7.37,;19.41,6.9,;18.27,7.93,;16.8,7.45,;18.59,9.43,;19.09,5.39,;20.24,4.36,;17.63,4.91,;17.31,3.41,;15.84,2.93,;14.7,3.96,;15.52,1.42,;14.06,.95,;12.91,1.98,;11.45,1.5,;13.74,-.56,;14.88,-1.59,;12.27,-1.03,;11.95,-2.54,;13.1,-3.57,;12.78,-5.08,;13.92,-6.11,;13.6,-7.61,;14.74,-8.64,;10.49,-3.02,;9.34,-1.99,;10.17,-4.52,;8.7,-5,;7.56,-3.97,;8.38,-6.5,;9.53,-7.53,;6.92,-6.98,;6.6,-8.49,;7.74,-9.52,;7.42,-11.02,;5.96,-11.5,;5.64,-13.01,;6.78,-14.04,;8.25,-13.56,;8.57,-12.05,;5.13,-8.96,;3.99,-7.93,;4.81,-10.47,)|
Show InChI InChI=1S/C141H232N44O39/c1-67(2)49-88(163-104(196)61-156-115(200)75(17)160-122(207)89(50-68(3)4)170-120(205)85(41-32-46-153-140(148)149)165-125(210)92(54-82-58-152-66-159-82)175-138(223)113(78(20)190)184-135(220)108(71(9)10)162-79(21)191)123(208)171-90(51-69(5)6)124(209)178-98(65-188)131(216)167-86(42-33-47-154-141(150)151)121(206)177-96(63-186)117(202)157-59-103(195)155-60-106(198)179-109(72(11)12)136(221)181-110(73(13)14)134(219)168-84(40-29-31-45-143)119(204)173-93(55-100(144)192)127(212)174-94(56-101(145)193)126(211)172-91(53-81-37-26-23-27-38-81)128(213)182-111(74(15)16)139(224)185-48-34-43-99(185)132(217)183-112(77(19)189)137(222)176-95(57-102(146)194)129(214)180-107(70(7)8)133(218)158-62-105(197)164-97(64-187)130(215)166-83(39-28-30-44-142)118(203)161-76(18)116(201)169-87(114(147)199)52-80-35-24-22-25-36-80/h22-27,35-38,58,66-78,83-99,107-113,186-190H,28-34,39-57,59-65,142-143H2,1-21H3,(H2,144,192)(H2,145,193)(H2,146,194)(H2,147,199)(H,152,159)(H,155,195)(H,156,200)(H,157,202)(H,158,218)(H,160,207)(H,161,203)(H,162,191)(H,163,196)(H,164,197)(H,165,210)(H,166,215)(H,167,216)(H,168,219)(H,169,201)(H,170,205)(H,171,208)(H,172,211)(H,173,204)(H,174,212)(H,175,223)(H,176,222)(H,177,206)(H,178,209)(H,179,198)(H,180,214)(H,181,221)(H,182,213)(H,183,217)(H,184,220)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77+,78+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,107-,108-,109-,110-,111-,112-,113-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
PubMed
 1.30n/an/an/an/an/an/an/an/a



Creighton University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 299: 1086-94 (2001)


BindingDB Entry DOI: 10.7270/Q29C6W07
More data for this
Ligand-Target Pair