BDBM50464136 CHEMBL4249798

SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1

InChI Key InChIKey=KESMRFWRGXZDEF-KIHHCIJBSA-N

Data  8 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50464136   

Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
University of Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50464136(CHEMBL4249798)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Affinity DataIC50: 4.00E+4nMAssay Description:Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV after 60 secs by patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 2C9(Homo sapiens (Human))
University of Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50464136(CHEMBL4249798)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
University of Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50464136(CHEMBL4249798)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Affinity DataIC50: 3nMAssay Description:Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 2C19(Homo sapiens (Human))
University of Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50464136(CHEMBL4249798)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP2C19 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 1A2(Homo sapiens (Human))
University of Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50464136(CHEMBL4249798)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP1A2 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 3A4(Homo sapiens (Human))
University of Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50464136(CHEMBL4249798)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin) using midazolam as substrateMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 2D6(Homo sapiens (Human))
University of Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50464136(CHEMBL4249798)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 3A4(Homo sapiens (Human))
University of Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50464136(CHEMBL4249798)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin) using testosterone as substrateMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB