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BDBM50153482 CHEMBL3775357

SMILES: CCCCC(NC(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(C)=O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(C)(CC(C)C)NC(=O)C(C)NC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)NC(CCC(O)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(N)=O

InChI Key: InChIKey=HCIHVWCSZHLURJ-YAKLJOSASA-N

Data: 4 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 4 hits for monomerid = 50153482   
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
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50153482
PNG
(CHEMBL3775357)
Show SMILES CCCCC(NC(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(C)=O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(C)(CC(C)C)NC(=O)C(C)NC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)NC(CCC(O)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(N)=O
Show InChI InChI=1S/C180H304N50O49/c1-32-35-49-107(206-157(262)117(60-67-135(239)240)213-161(266)124(78-92(10)11)222-170(275)139(97(20)21)225-158(263)118(61-68-136(241)242)212-152(257)112(55-46-74-196-177(190)191)209-160(265)122(76-90(6)7)217-162(267)123(77-91(8)9)218-164(269)127(81-106-87-192-88-197-106)220-163(268)126(80-105-47-38-37-39-48-105)223-171(276)141(103(27)231)226-167(272)125(79-93(12)13)219-166(271)129(83-138(245)246)202-104(28)232)147(252)198-99(23)143(248)203-110(53-44-72-194-175(186)187)148(253)199-100(24)144(249)205-116(59-66-134(237)238)156(261)214-119(57-64-131(183)234)168(273)229-178(29,84-94(14)15)172(277)201-101(25)145(250)204-114(56-63-130(182)233)155(260)211-115-58-65-133(236)193-71-43-41-52-113(224-173(278)179(30,85-95(16)17)228-146(251)102(26)200-149(115)254)154(259)221-128(82-132(184)235)165(270)210-111(54-45-73-195-176(188)189)151(256)207-109(51-40-42-70-181)153(258)216-121(75-89(4)5)159(264)208-108(50-36-33-2)150(255)215-120(62-69-137(243)244)169(274)230-180(31,86-96(18)19)174(279)227-140(142(185)247)98(22)34-3/h37-39,47-48,87-103,107-129,139-141,231H,32-36,40-46,49-86,181H2,1-31H3,(H2,182,233)(H2,183,234)(H2,184,235)(H2,185,247)(H,192,197)(H,193,236)(H,198,252)(H,199,253)(H,200,254)(H,201,277)(H,202,232)(H,203,248)(H,204,250)(H,205,249)(H,206,262)(H,207,256)(H,208,264)(H,209,265)(H,210,270)(H,211,260)(H,212,257)(H,213,266)(H,214,261)(H,215,255)(H,216,258)(H,217,267)(H,218,269)(H,219,271)(H,220,268)(H,221,259)(H,222,275)(H,223,276)(H,224,278)(H,225,263)(H,226,272)(H,227,279)(H,228,251)(H,229,273)(H,230,274)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t98?,99?,100-,101-,102-,103+,107?,108?,109-,110-,111?,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,139-,140-,141-,178?,179?,180?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
0.290n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay


J Med Chem 59: 854-66 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ05NH
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50153482
PNG
(CHEMBL3775357)
Show SMILES CCCCC(NC(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(C)=O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(C)(CC(C)C)NC(=O)C(C)NC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)NC(CCC(O)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(N)=O
Show InChI InChI=1S/C180H304N50O49/c1-32-35-49-107(206-157(262)117(60-67-135(239)240)213-161(266)124(78-92(10)11)222-170(275)139(97(20)21)225-158(263)118(61-68-136(241)242)212-152(257)112(55-46-74-196-177(190)191)209-160(265)122(76-90(6)7)217-162(267)123(77-91(8)9)218-164(269)127(81-106-87-192-88-197-106)220-163(268)126(80-105-47-38-37-39-48-105)223-171(276)141(103(27)231)226-167(272)125(79-93(12)13)219-166(271)129(83-138(245)246)202-104(28)232)147(252)198-99(23)143(248)203-110(53-44-72-194-175(186)187)148(253)199-100(24)144(249)205-116(59-66-134(237)238)156(261)214-119(57-64-131(183)234)168(273)229-178(29,84-94(14)15)172(277)201-101(25)145(250)204-114(56-63-130(182)233)155(260)211-115-58-65-133(236)193-71-43-41-52-113(224-173(278)179(30,85-95(16)17)228-146(251)102(26)200-149(115)254)154(259)221-128(82-132(184)235)165(270)210-111(54-45-73-195-176(188)189)151(256)207-109(51-40-42-70-181)153(258)216-121(75-89(4)5)159(264)208-108(50-36-33-2)150(255)215-120(62-69-137(243)244)169(274)230-180(31,86-96(18)19)174(279)227-140(142(185)247)98(22)34-3/h37-39,47-48,87-103,107-129,139-141,231H,32-36,40-46,49-86,181H2,1-31H3,(H2,182,233)(H2,183,234)(H2,184,235)(H2,185,247)(H,192,197)(H,193,236)(H,198,252)(H,199,253)(H,200,254)(H,201,277)(H,202,232)(H,203,248)(H,204,250)(H,205,249)(H,206,262)(H,207,256)(H,208,264)(H,209,265)(H,210,270)(H,211,260)(H,212,257)(H,213,266)(H,214,261)(H,215,255)(H,216,258)(H,217,267)(H,218,269)(H,219,271)(H,220,268)(H,221,259)(H,222,275)(H,223,276)(H,224,278)(H,225,263)(H,226,272)(H,227,279)(H,228,251)(H,229,273)(H,230,274)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t98?,99?,100-,101-,102-,103+,107?,108?,109-,110-,111?,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,139-,140-,141-,178?,179?,180?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
0.300n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay


J Med Chem 59: 854-66 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ05NH
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 2


(Mus musculus)
BDBM50153482
PNG
(CHEMBL3775357)
Show SMILES CCCCC(NC(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(C)=O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(C)(CC(C)C)NC(=O)C(C)NC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)NC(CCC(O)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(N)=O
Show InChI InChI=1S/C180H304N50O49/c1-32-35-49-107(206-157(262)117(60-67-135(239)240)213-161(266)124(78-92(10)11)222-170(275)139(97(20)21)225-158(263)118(61-68-136(241)242)212-152(257)112(55-46-74-196-177(190)191)209-160(265)122(76-90(6)7)217-162(267)123(77-91(8)9)218-164(269)127(81-106-87-192-88-197-106)220-163(268)126(80-105-47-38-37-39-48-105)223-171(276)141(103(27)231)226-167(272)125(79-93(12)13)219-166(271)129(83-138(245)246)202-104(28)232)147(252)198-99(23)143(248)203-110(53-44-72-194-175(186)187)148(253)199-100(24)144(249)205-116(59-66-134(237)238)156(261)214-119(57-64-131(183)234)168(273)229-178(29,84-94(14)15)172(277)201-101(25)145(250)204-114(56-63-130(182)233)155(260)211-115-58-65-133(236)193-71-43-41-52-113(224-173(278)179(30,85-95(16)17)228-146(251)102(26)200-149(115)254)154(259)221-128(82-132(184)235)165(270)210-111(54-45-73-195-176(188)189)151(256)207-109(51-40-42-70-181)153(258)216-121(75-89(4)5)159(264)208-108(50-36-33-2)150(255)215-120(62-69-137(243)244)169(274)230-180(31,86-96(18)19)174(279)227-140(142(185)247)98(22)34-3/h37-39,47-48,87-103,107-129,139-141,231H,32-36,40-46,49-86,181H2,1-31H3,(H2,182,233)(H2,183,234)(H2,184,235)(H2,185,247)(H,192,197)(H,193,236)(H,198,252)(H,199,253)(H,200,254)(H,201,277)(H,202,232)(H,203,248)(H,204,250)(H,205,249)(H,206,262)(H,207,256)(H,208,264)(H,209,265)(H,210,270)(H,211,260)(H,212,257)(H,213,266)(H,214,261)(H,215,255)(H,216,258)(H,217,267)(H,218,269)(H,219,271)(H,220,268)(H,221,259)(H,222,275)(H,223,276)(H,224,278)(H,225,263)(H,226,272)(H,227,279)(H,228,251)(H,229,273)(H,230,274)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t98?,99?,100-,101-,102-,103+,107?,108?,109-,110-,111?,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,139-,140-,141-,178?,179?,180?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
0.460n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay


J Med Chem 59: 854-66 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ05NH
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 2


(Mus musculus)
BDBM50153482
PNG
(CHEMBL3775357)
Show SMILES CCCCC(NC(=O)C(CCC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(C)=O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(C)(CC(C)C)NC(=O)C(C)NC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)NC(CCC(O)=O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(N)=O
Show InChI InChI=1S/C180H304N50O49/c1-32-35-49-107(206-157(262)117(60-67-135(239)240)213-161(266)124(78-92(10)11)222-170(275)139(97(20)21)225-158(263)118(61-68-136(241)242)212-152(257)112(55-46-74-196-177(190)191)209-160(265)122(76-90(6)7)217-162(267)123(77-91(8)9)218-164(269)127(81-106-87-192-88-197-106)220-163(268)126(80-105-47-38-37-39-48-105)223-171(276)141(103(27)231)226-167(272)125(79-93(12)13)219-166(271)129(83-138(245)246)202-104(28)232)147(252)198-99(23)143(248)203-110(53-44-72-194-175(186)187)148(253)199-100(24)144(249)205-116(59-66-134(237)238)156(261)214-119(57-64-131(183)234)168(273)229-178(29,84-94(14)15)172(277)201-101(25)145(250)204-114(56-63-130(182)233)155(260)211-115-58-65-133(236)193-71-43-41-52-113(224-173(278)179(30,85-95(16)17)228-146(251)102(26)200-149(115)254)154(259)221-128(82-132(184)235)165(270)210-111(54-45-73-195-176(188)189)151(256)207-109(51-40-42-70-181)153(258)216-121(75-89(4)5)159(264)208-108(50-36-33-2)150(255)215-120(62-69-137(243)244)169(274)230-180(31,86-96(18)19)174(279)227-140(142(185)247)98(22)34-3/h37-39,47-48,87-103,107-129,139-141,231H,32-36,40-46,49-86,181H2,1-31H3,(H2,182,233)(H2,183,234)(H2,184,235)(H2,185,247)(H,192,197)(H,193,236)(H,198,252)(H,199,253)(H,200,254)(H,201,277)(H,202,232)(H,203,248)(H,204,250)(H,205,249)(H,206,262)(H,207,256)(H,208,264)(H,209,265)(H,210,270)(H,211,260)(H,212,257)(H,213,266)(H,214,261)(H,215,255)(H,216,258)(H,217,267)(H,218,269)(H,219,271)(H,220,268)(H,221,259)(H,222,275)(H,223,276)(H,224,278)(H,225,263)(H,226,272)(H,227,279)(H,228,251)(H,229,273)(H,230,274)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t98?,99?,100-,101-,102-,103+,107?,108?,109-,110-,111?,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,139-,140-,141-,178?,179?,180?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
0.600n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay


J Med Chem 59: 854-66 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ05NH
More data for this
Ligand-Target Pair