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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Calcitonin receptor' and Ligand = 'BDBM50110274'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110274
PNG
(CGNLSTCMLGTYTQDFNPGHTFPQTAIGVGAP-amide | CHEMBL236...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)NC(CCCCN)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)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@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)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/C142H216N38O44S3/c1-17-69(8)111(134(216)154-61-107(195)172-110(68(6)7)133(215)153-58-105(193)156-71(10)140(222)179-44-25-32-98(179)117(148)199)174-118(200)70(9)157-135(217)114(74(13)184)175-124(206)84(39-41-102(145)190)161-132(214)99-33-26-45-180(99)141(223)93(51-78-29-22-19-23-30-78)169-136(218)112(72(11)182)159-90(52-80-56-149-65-155-80)121(203)150-57-100(188)97-31-24-43-178(97)142(224)94(54-104(147)192)168-126(208)88(49-77-27-20-18-21-28-77)165-128(210)92(55-109(197)198)166-122(204)83(38-40-101(144)189)162-138(220)115(75(14)185)176-129(211)89(50-79-34-36-81(187)37-35-79)167-137(219)113(73(12)183)173-108(196)60-152-120(202)86(47-66(2)3)163-123(205)85(42-46-227-16)160-131(213)96(64-226)171-139(221)116(76(15)186)177-130(212)95(62-181)170-125(207)87(48-67(4)5)164-127(209)91(53-103(146)191)158-106(194)59-151-119(201)82(143)63-225/h18-23,27-30,34-37,56,65-76,82-99,110-116,159,181-187,225-226H,17,24-26,31-33,38-55,57-64,143H2,1-16H3,(H2,144,189)(H2,145,190)(H2,146,191)(H2,147,192)(H2,148,199)(H,149,155)(H,150,203)(H,151,201)(H,152,202)(H,153,215)(H,154,216)(H,156,193)(H,157,217)(H,158,194)(H,160,213)(H,161,214)(H,162,220)(H,163,205)(H,164,209)(H,165,210)(H,166,204)(H,167,219)(H,168,208)(H,169,218)(H,170,207)(H,171,221)(H,172,195)(H,173,196)(H,174,200)(H,175,206)(H,176,211)(H,177,212)(H,197,198)/t69-,70-,71-,72+,73+,74+,75+,76+,82-,83-,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,94-,95-,96-,97?,98+,99+,110-,111-,112-,113-,114-,115-,116-/m0/s1
PDB

Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
2.57E+3n/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)


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


(Rattus norvegicus)
BDBM50110274
PNG
(CGNLSTCMLGTYTQDFNPGHTFPQTAIGVGAP-amide | CHEMBL236...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)NC(CCCCN)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)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@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)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/C142H216N38O44S3/c1-17-69(8)111(134(216)154-61-107(195)172-110(68(6)7)133(215)153-58-105(193)156-71(10)140(222)179-44-25-32-98(179)117(148)199)174-118(200)70(9)157-135(217)114(74(13)184)175-124(206)84(39-41-102(145)190)161-132(214)99-33-26-45-180(99)141(223)93(51-78-29-22-19-23-30-78)169-136(218)112(72(11)182)159-90(52-80-56-149-65-155-80)121(203)150-57-100(188)97-31-24-43-178(97)142(224)94(54-104(147)192)168-126(208)88(49-77-27-20-18-21-28-77)165-128(210)92(55-109(197)198)166-122(204)83(38-40-101(144)189)162-138(220)115(75(14)185)176-129(211)89(50-79-34-36-81(187)37-35-79)167-137(219)113(73(12)183)173-108(196)60-152-120(202)86(47-66(2)3)163-123(205)85(42-46-227-16)160-131(213)96(64-226)171-139(221)116(76(15)186)177-130(212)95(62-181)170-125(207)87(48-67(4)5)164-127(209)91(53-103(146)191)158-106(194)59-151-119(201)82(143)63-225/h18-23,27-30,34-37,56,65-76,82-99,110-116,159,181-187,225-226H,17,24-26,31-33,38-55,57-64,143H2,1-16H3,(H2,144,189)(H2,145,190)(H2,146,191)(H2,147,192)(H2,148,199)(H,149,155)(H,150,203)(H,151,201)(H,152,202)(H,153,215)(H,154,216)(H,156,193)(H,157,217)(H,158,194)(H,160,213)(H,161,214)(H,162,220)(H,163,205)(H,164,209)(H,165,210)(H,166,204)(H,167,219)(H,168,208)(H,169,218)(H,170,207)(H,171,221)(H,172,195)(H,173,196)(H,174,200)(H,175,206)(H,176,211)(H,177,212)(H,197,198)/t69-,70-,71-,72+,73+,74+,75+,76+,82-,83-,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,94-,95-,96-,97?,98+,99+,110-,111-,112-,113-,114-,115-,116-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair