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Compile Data Set for Download or QSAR

Found 33 hits Enz. Inhib. hit(s) with Target = 'Caspase-3/Caspase-7'   
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
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588258
PNG
(CHEMBL5173041)
Show SMILES COc1cc(ccc1-c1ccnc2[nH]c(nc12)-c1ccc(CN2CCOCC2)cc1)C(=O)N1CCCC1
PDB

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n/an/an/an/a 2.70E+3n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588290
PNG
(CHEMBL5191725)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCNCC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM167534
PNG
(US9073922, 18 | US9796708, Example 18)
Show SMILES COc1cc(F)ccc1-c1ccnc2[nH]c(cc12)C1CCNCC1
Show InChI InChI=1S/C19H20FN3O/c1-24-18-10-13(20)2-3-15(18)14-6-9-22-19-16(14)11-17(23-19)12-4-7-21-8-5-12/h2-3,6,9-12,21H,4-5,7-8H2,1H3,(H,22,23)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588261
PNG
(CHEMBL5170524)
Show SMILES COc1cc(ccc1-c1ccnc2[nH]c(cc12)C1CCNCC1)C(=O)N1CCCC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588267
PNG
(CHEMBL5209369)
Show SMILES COc1cc(F)ccc1-c1ccnc2[nH]c(cc12)[C@H]1CC[C@@H](CC1)NC(C)=O |r,wU:18.20,wD:21.27,(-1.4,.78,;-2.74,0,;-4.08,.78,;-4.08,2.33,;-5.42,3.09,;-5.42,4.63,;-6.75,2.32,;-6.75,.78,;-5.41,-0,;-5.41,-1.54,;-6.75,-2.31,;-6.75,-3.85,;-5.41,-4.63,;-4.07,-3.84,;-2.61,-4.3,;-1.71,-3.06,;-2.63,-1.82,;-4.08,-2.31,;-.17,-3.04,;.57,-1.7,;2.11,-1.7,;2.9,-3.03,;2.13,-4.36,;.59,-4.37,;4.43,-3.02,;5.2,-1.68,;6.75,-1.67,;4.42,-.34,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588268
PNG
(CHEMBL5187219)
Show SMILES COc1cc(F)ccc1-c1ccnc2[nH]c(cc12)C1CCOCC1
PDB

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n/an/an/an/a 1.50E+3n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588269
PNG
(CHEMBL5199352)
Show SMILES COc1cc(ccc1-c1ccnc2[nH]c(cc12)C1CCOCC1)C(=O)N1CCCC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588270
PNG
(CHEMBL5173492)
Show SMILES COc1cc(F)ccc1-c1ccnc2[nH]c(cc12)C1CCN(CC1)C(C)=O
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588271
PNG
(CHEMBL5207146)
Show SMILES COc1cc(ccc1-c1ccnc2[nH]c(cc12)C1CCN(CC1)C(C)=O)C(=O)N1CCCC1
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM167545
PNG
(US9073922, 29 | US9796708, Example 29)
Show SMILES COc1cc(F)ccc1-c1ccnc2[nH]c(cc12)C1CCN(C)CC1
Show InChI InChI=1S/C20H22FN3O/c1-24-9-6-13(7-10-24)18-12-17-15(5-8-22-20(17)23-18)16-4-3-14(21)11-19(16)25-2/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,22,23)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588272
PNG
(CHEMBL5180640)
Show SMILES COc1cc(F)ccc1-c1ccnc2[nH]c(cc12)C1CCN(CCO)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588273
PNG
(CHEMBL5192311)
Show SMILES COc1cc(ccc1-c1ccnc2[nH]c(cc12)C1CCN(CCO)CC1)C(=O)N1CCCC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588274
PNG
(CHEMBL5195947)
Show SMILES COc1cc(F)ccc1-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588266
PNG
(CHEMBL5181709)
Show SMILES CC(C)n1c(C)nc2ccc(cc12)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588265
PNG
(CHEMBL5207813)
Show SMILES CN(C)C(=O)CN1CCC(CC1)c1cc2c(ccnc2[nH]1)-c1ccc(=O)n(C)c1
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588275
PNG
(CHEMBL5175957)
Show SMILES COc1cc(=O)n(C)cc1-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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n/an/an/an/a>3.10E+4n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588276
PNG
(CHEMBL5176464)
Show SMILES CCn1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588263
PNG
(CHEMBL5198038)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588277
PNG
(CHEMBL5203694)
Show SMILES CC(C)Cn1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588278
PNG
(CHEMBL5171361)
Show SMILES COCCn1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588279
PNG
(CHEMBL5198372)
Show SMILES CSCCn1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588280
PNG
(CHEMBL5192909)
Show SMILES CN(C)C(=O)CN1CCC(CC1)c1cc2c(ccnc2[nH]1)-c1ccc(=O)n(c1)C1CCOCC1
PDB

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n/an/an/an/a 1.70E+3n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588282
PNG
(CHEMBL5198594)
Show SMILES CN(C)C(=O)CN1CCC(CC1)c1cc2c(ccnc2[nH]1)-c1ccc(=O)n(CCC2CCOCC2)c1
PDB

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n/an/an/an/a 6.90E+3n/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588283
PNG
(CHEMBL5169733)
Show SMILES CN(C)C(=O)CN1CCC(CC1)c1cc2c(ccnc2[nH]1)-c1ccc(=O)n(c1)C1CCC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588284
PNG
(CHEMBL5204473)
Show SMILES CC(C)n1nc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588285
PNG
(CHEMBL5179773)
Show SMILES CC(C)n1cc(cnc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N(C)C)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588286
PNG
(CHEMBL5177440)
Show SMILES CNC(=O)CN1CCC(CC1)c1cc2c(ccnc2[nH]1)-c1ccc(=O)n(c1)C(C)C
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588287
PNG
(CHEMBL5192022)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(Cc2cccs2)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588288
PNG
(CHEMBL5200778)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(F)F)CC1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588289
PNG
(CHEMBL5181511)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC1)C(C)=O
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588262
PNG
(CHEMBL5197170)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N2CCCCC2)CC1
PDB

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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 21n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588264
PNG
(CHEMBL5207871)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccnc2[nH]c(cc12)C1CCN(CC(=O)N2CCCC2)CC1
PDB

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UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 21n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair
Caspase-3/Caspase-7


(Homo sapiens (Human))
BDBM50588255
PNG
(CHEMBL5170195)
Show SMILES COc1cc(F)ccc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cc1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 140n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01249
BindingDB Entry DOI: 10.7270/Q2F193PM
More data for this
Ligand-Target Pair