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BDBM50273472 CHEMBL4126235

SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O

InChI Key: InChIKey=JYHAVUUEXHSCQE-PQGNQBTRSA-O

Data: 4 IC50

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 = 50273472   
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
Lysine-specific demethylase PHF2


(Homo sapiens)		BDBM50273472
PNG
(CHEMBL4126235)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C97H178N36O28/c1-49(2)45-66(87(153)117-53(6)94(160)161)127-84(150)64(33-35-69(102)138)123-79(145)58(26-14-18-38-99)121-82(148)62(30-22-41-111-96(106)107)125-89(155)68-32-24-43-132(68)93(159)52(5)116-78(144)57(25-13-17-37-98)118-72(141)47-113-71(140)46-114-90(156)73(54(7)135)129-88(154)67(48-134)128-83(149)59(27-15-19-39-100)122-81(147)61(29-21-40-110-95(104)105)120-77(143)51(4)115-91(157)74(55(8)136)130-86(152)65(34-36-70(103)139)124-80(146)60(28-16-20-44-133(10,11)12)126-92(158)75(56(9)137)131-85(151)63(119-76(142)50(3)101)31-23-42-112-97(108)109/h49-68,73-75,134-137H,13-48,98-101H2,1-12H3,(H35-,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,160,161)/p+1/t50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7C (PHD) (unknown origin) preincubated for 15 mins followed by p...

Bioorg Med Chem 26: 2984-2991 (2018)


Article DOI: 10.1016/j.bmc.2018.03.030
BindingDB Entry DOI: 10.7270/Q2N01912
More data for this
Ligand-Target Pair
Lysine-specific demethylase 7


(Homo sapiens (Human))		BDBM50273472
PNG
(CHEMBL4126235)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C97H178N36O28/c1-49(2)45-66(87(153)117-53(6)94(160)161)127-84(150)64(33-35-69(102)138)123-79(145)58(26-14-18-38-99)121-82(148)62(30-22-41-111-96(106)107)125-89(155)68-32-24-43-132(68)93(159)52(5)116-78(144)57(25-13-17-37-98)118-72(141)47-113-71(140)46-114-90(156)73(54(7)135)129-88(154)67(48-134)128-83(149)59(27-15-19-39-100)122-81(147)61(29-21-40-110-95(104)105)120-77(143)51(4)115-91(157)74(55(8)136)130-86(152)65(34-36-70(103)139)124-80(146)60(28-16-20-44-133(10,11)12)126-92(158)75(56(9)137)131-85(151)63(119-76(142)50(3)101)31-23-42-112-97(108)109/h49-68,73-75,134-137H,13-48,98-101H2,1-12H3,(H35-,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,160,161)/p+1/t50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD-JmjC) (unknown origin) preincubated for 15 mins followed...

Bioorg Med Chem 26: 2984-2991 (2018)


Article DOI: 10.1016/j.bmc.2018.03.030
BindingDB Entry DOI: 10.7270/Q2N01912
More data for this
Ligand-Target Pair
Histone lysine demethylase PHF8


(Homo sapiens (Human))		BDBM50273472
PNG
(CHEMBL4126235)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C97H178N36O28/c1-49(2)45-66(87(153)117-53(6)94(160)161)127-84(150)64(33-35-69(102)138)123-79(145)58(26-14-18-38-99)121-82(148)62(30-22-41-111-96(106)107)125-89(155)68-32-24-43-132(68)93(159)52(5)116-78(144)57(25-13-17-37-98)118-72(141)47-113-71(140)46-114-90(156)73(54(7)135)129-88(154)67(48-134)128-83(149)59(27-15-19-39-100)122-81(147)61(29-21-40-110-95(104)105)120-77(143)51(4)115-91(157)74(55(8)136)130-86(152)65(34-36-70(103)139)124-80(146)60(28-16-20-44-133(10,11)12)126-92(158)75(56(9)137)131-85(151)63(119-76(142)50(3)101)31-23-42-112-97(108)109/h49-68,73-75,134-137H,13-48,98-101H2,1-12H3,(H35-,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,160,161)/p+1/t50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7B (PHD) (unknown origin) preincubated for 15 mins followed by p...

Bioorg Med Chem 26: 2984-2991 (2018)


Article DOI: 10.1016/j.bmc.2018.03.030
BindingDB Entry DOI: 10.7270/Q2N01912
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM50273472
PNG
(CHEMBL4126235)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C97H178N36O28/c1-49(2)45-66(87(153)117-53(6)94(160)161)127-84(150)64(33-35-69(102)138)123-79(145)58(26-14-18-38-99)121-82(148)62(30-22-41-111-96(106)107)125-89(155)68-32-24-43-132(68)93(159)52(5)116-78(144)57(25-13-17-37-98)118-72(141)47-113-71(140)46-114-90(156)73(54(7)135)129-88(154)67(48-134)128-83(149)59(27-15-19-39-100)122-81(147)61(29-21-40-110-95(104)105)120-77(143)51(4)115-91(157)74(55(8)136)130-86(152)65(34-36-70(103)139)124-80(146)60(28-16-20-44-133(10,11)12)126-92(158)75(56(9)137)131-85(151)63(119-76(142)50(3)101)31-23-42-112-97(108)109/h49-68,73-75,134-137H,13-48,98-101H2,1-12H3,(H35-,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,160,161)/p+1/t50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.18E+5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from recombinant His6-tagged human KDM5A (PHD3) (1542 to 1660 residues) ...

Bioorg Med Chem 26: 2984-2991 (2018)


Article DOI: 10.1016/j.bmc.2018.03.030
BindingDB Entry DOI: 10.7270/Q2N01912
More data for this
Ligand-Target Pair