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BDBM50519318 CHEMBL4573592

SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=DNJVXABRMZLEDO-NBIMRMOJSA-N

Data: 2 Kd

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 = 50519318   
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
Frizzled-7


(Homo sapiens)		BDBM50519318
PNG
(CHEMBL4573592)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C144H188Cl2N32O42S4/c1-69(2)45-97(163-133(209)105(55-115(189)190)171-135(211)107(57-117(193)194)173-139(215)109(63-179)155-73(9)181)127(203)157-91(37-39-113(185)186)123(199)165-99(49-75-21-29-81(145)30-22-75)129(205)167-101(51-79-59-151-89-19-15-13-17-87(79)89)131(207)175-111(141(217)169-103(53-83-61-149-67-153-83)137(213)177-119(71(5)6)143(219)159-93(41-43-221-11)125(201)161-95(121(147)197)47-77-25-33-85(183)34-26-77)65-223-224-66-112(142(218)170-104(54-84-62-150-68-154-84)138(214)178-120(72(7)8)144(220)160-94(42-44-222-12)126(202)162-96(122(148)198)48-78-27-35-86(184)36-28-78)176-132(208)102(52-80-60-152-90-20-16-14-18-88(80)90)168-130(206)100(50-76-23-31-82(146)32-24-76)166-124(200)92(38-40-114(187)188)158-128(204)98(46-70(3)4)164-134(210)106(56-116(191)192)172-136(212)108(58-118(195)196)174-140(216)110(64-180)156-74(10)182/h13-36,59-62,67-72,91-112,119-120,151-152,179-180,183-184H,37-58,63-66H2,1-12H3,(H2,147,197)(H2,148,198)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,203)(H,158,204)(H,159,219)(H,160,220)(H,161,201)(H,162,202)(H,163,209)(H,164,210)(H,165,199)(H,166,200)(H,167,205)(H,168,206)(H,169,217)(H,170,218)(H,171,211)(H,172,212)(H,173,215)(H,174,216)(H,175,207)(H,176,208)(H,177,213)(H,178,214)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay

J Med Chem 62: 7739-7750 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00500
More data for this
Ligand-Target Pair
Frizzled-7


(Homo sapiens)		BDBM50519318
PNG
(CHEMBL4573592)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C144H188Cl2N32O42S4/c1-69(2)45-97(163-133(209)105(55-115(189)190)171-135(211)107(57-117(193)194)173-139(215)109(63-179)155-73(9)181)127(203)157-91(37-39-113(185)186)123(199)165-99(49-75-21-29-81(145)30-22-75)129(205)167-101(51-79-59-151-89-19-15-13-17-87(79)89)131(207)175-111(141(217)169-103(53-83-61-149-67-153-83)137(213)177-119(71(5)6)143(219)159-93(41-43-221-11)125(201)161-95(121(147)197)47-77-25-33-85(183)34-26-77)65-223-224-66-112(142(218)170-104(54-84-62-150-68-154-84)138(214)178-120(72(7)8)144(220)160-94(42-44-222-12)126(202)162-96(122(148)198)48-78-27-35-86(184)36-28-78)176-132(208)102(52-80-60-152-90-20-16-14-18-88(80)90)168-130(206)100(50-76-23-31-82(146)32-24-76)166-124(200)92(38-40-114(187)188)158-128(204)98(46-70(3)4)164-134(210)106(56-116(191)192)172-136(212)108(58-118(195)196)174-140(216)110(64-180)156-74(10)182/h13-36,59-62,67-72,91-112,119-120,151-152,179-180,183-184H,37-58,63-66H2,1-12H3,(H2,147,197)(H2,148,198)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,203)(H,158,204)(H,159,219)(H,160,220)(H,161,201)(H,162,202)(H,163,209)(H,164,210)(H,165,199)(H,166,200)(H,167,205)(H,168,206)(H,169,217)(H,170,218)(H,171,211)(H,172,212)(H,173,215)(H,174,216)(H,175,207)(H,176,208)(H,177,213)(H,178,214)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.70n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells assessed as dissociati...

J Med Chem 62: 7739-7750 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00500
More data for this
Ligand-Target Pair