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BDBM50153494 CHEMBL3775621

SMILES: CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O

InChI Key: InChIKey=UWBKBQGEWPEKHW-XQZCHLAHSA-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 = 50153494   
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))		BDBM50153494
PNG
(CHEMBL3775621)
Show SMILES CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O |r|
Show InChI InChI=1S/C182H296N52O49/c1-28-30-48-109(210-159(265)118(58-65-138(243)244)217-162(268)125(76-93(9)10)228-174(280)142(97(17)18)230-160(266)119(59-66-139(245)246)216-154(260)114(53-43-72-199-180(192)193)213-161(267)122(73-90(3)4)222-163(269)124(75-92(7)8)223-168(274)130(81-108-87-195-89-201-108)226-166(272)128(79-106-46-35-32-36-47-106)229-175(281)144(103(24)235)231-171(277)126(77-94(11)12)224-170(276)132(83-141(249)250)206-104(25)236)150(256)202-99(20)146(252)207-112(51-41-70-197-178(188)189)151(257)203-100(21)147(253)209-117(57-64-137(241)242)158(264)218-120(55-62-134(185)238)172(278)233-181(26,84-95(13)14)176(282)205-102(23)149(255)208-115(54-61-133(184)237)157(263)215-116-56-63-136(240)196-69-40-38-50-111(212-167(273)129(80-107-86-194-88-200-107)220-148(254)101(22)204-152(116)258)156(262)227-131(82-135(186)239)169(275)214-113(52-42-71-198-179(190)191)153(259)211-110(49-37-39-68-183)155(261)221-123(74-91(5)6)164(270)225-127(78-105-44-33-31-34-45-105)165(271)219-121(60-67-140(247)248)173(279)234-182(27,85-96(15)16)177(283)232-143(145(187)251)98(19)29-2/h31-36,44-47,86-103,109-132,142-144,235H,28-30,37-43,48-85,183H2,1-27H3,(H2,184,237)(H2,185,238)(H2,186,239)(H2,187,251)(H,194,200)(H,195,201)(H,196,240)(H,202,256)(H,203,257)(H,204,258)(H,205,282)(H,206,236)(H,207,252)(H,208,255)(H,209,253)(H,210,265)(H,211,259)(H,212,273)(H,213,267)(H,214,275)(H,215,263)(H,216,260)(H,217,268)(H,218,264)(H,219,271)(H,220,254)(H,221,261)(H,222,269)(H,223,274)(H,224,276)(H,225,270)(H,226,272)(H,227,262)(H,228,280)(H,229,281)(H,230,266)(H,231,277)(H,232,283)(H,233,278)(H,234,279)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H4,188,189,197)(H4,190,191,198)(H4,192,193,199)/t98-,99-,100-,101-,102-,103+,109?,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,130-,131-,132-,142-,143-,144-,181?,182?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 0.340n/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)		BDBM50153494
PNG
(CHEMBL3775621)
Show SMILES CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O |r|
Show InChI InChI=1S/C182H296N52O49/c1-28-30-48-109(210-159(265)118(58-65-138(243)244)217-162(268)125(76-93(9)10)228-174(280)142(97(17)18)230-160(266)119(59-66-139(245)246)216-154(260)114(53-43-72-199-180(192)193)213-161(267)122(73-90(3)4)222-163(269)124(75-92(7)8)223-168(274)130(81-108-87-195-89-201-108)226-166(272)128(79-106-46-35-32-36-47-106)229-175(281)144(103(24)235)231-171(277)126(77-94(11)12)224-170(276)132(83-141(249)250)206-104(25)236)150(256)202-99(20)146(252)207-112(51-41-70-197-178(188)189)151(257)203-100(21)147(253)209-117(57-64-137(241)242)158(264)218-120(55-62-134(185)238)172(278)233-181(26,84-95(13)14)176(282)205-102(23)149(255)208-115(54-61-133(184)237)157(263)215-116-56-63-136(240)196-69-40-38-50-111(212-167(273)129(80-107-86-194-88-200-107)220-148(254)101(22)204-152(116)258)156(262)227-131(82-135(186)239)169(275)214-113(52-42-71-198-179(190)191)153(259)211-110(49-37-39-68-183)155(261)221-123(74-91(5)6)164(270)225-127(78-105-44-33-31-34-45-105)165(271)219-121(60-67-140(247)248)173(279)234-182(27,85-96(15)16)177(283)232-143(145(187)251)98(19)29-2/h31-36,44-47,86-103,109-132,142-144,235H,28-30,37-43,48-85,183H2,1-27H3,(H2,184,237)(H2,185,238)(H2,186,239)(H2,187,251)(H,194,200)(H,195,201)(H,196,240)(H,202,256)(H,203,257)(H,204,258)(H,205,282)(H,206,236)(H,207,252)(H,208,255)(H,209,253)(H,210,265)(H,211,259)(H,212,273)(H,213,267)(H,214,275)(H,215,263)(H,216,260)(H,217,268)(H,218,264)(H,219,271)(H,220,254)(H,221,261)(H,222,269)(H,223,274)(H,224,276)(H,225,270)(H,226,272)(H,227,262)(H,228,280)(H,229,281)(H,230,266)(H,231,277)(H,232,283)(H,233,278)(H,234,279)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H4,188,189,197)(H4,190,191,198)(H4,192,193,199)/t98-,99-,100-,101-,102-,103+,109?,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,130-,131-,132-,142-,143-,144-,181?,182?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 2n/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