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Compile Data Set for Download or QSAR

Found 10 hits of affinity data for UniProtKB/TrEMBL: O15528    Zinc 0: unavailable per Zinc DB. Zinc 1: purchasable, 2 weeks to supply. Zinc 2: made on demand. Zinc 4: potentially available
Target
(Institution)
LigandTarget
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
Cytochrome P450 27B1


(Homo sapiens (Human))
Ketoconazole
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/s2
UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
ChEBI
IUPHAR‑DB
MMDB
PC cid
PC sid
PDB
ZINC 0

Patents


Similars


Cmpd Page

AffyNet 
Article
PubMed
53.0n/an/an/an/an/an/an/an/a



University of Wisconsin



Assay Description
Inhibition assay using CYP24A1 and CYP27B1.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 27B1


(Homo sapiens (Human))
AB47
PNG
Show SMILES C[C@@H](COC(=O)CBr)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@H](O)CCC1=C
Show InChI InChI=1/C24H35BrO3/c1-16-6-9-20(26)13-19(16)8-7-18-5-4-12-24(3)21(10-11-22(18)24)17(2)15-28-23(27)14-25/h7-8,17,20-22,26H,1,4-6,9-15H2,2-3H3/b18-7+,19-8-/t17-,20+,21?,22?,24+/s2
UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
ZINC 0
AffyNet 
Article
PubMed
68.0n/an/an/an/an/an/an/an/a



University of Wisconsin



Assay Description
Inhibition assay using CYP24A1 and CYP27B1.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 27B1


(Homo sapiens (Human))
VIMI
PNG
Show SMILES C[C@@H](Cn1ccnc1)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1/C25H36N2O2/c1-17(15-27-12-11-26-16-27)21-8-9-22-20(5-4-10-25(21,22)3)7-6-19-13-23(28)18(2)24(29)14-19/h6-7,11-12,16-17,21-24,28-29H,2,4-5,8-10,13-15H2,1,3H3/b19-6-,20-7+/t17-,21?,22?,23-,24+,25+/s2
UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
ZINC 0

Similars


Cmpd Page

AffyNet 
Article
PubMed
90.0n/an/an/an/an/an/an/an/a



University of Wisconsin



Assay Description
Inhibition assay using CYP24A1 and CYP27B1.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 27B1


(Homo sapiens (Human))
24F2-1,25(OH)D3
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/s2
UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
ChEBI
IUPHAR‑DB
MMDB
PC cid
PC sid
PDB
ZINC 0

Patents


Similars


Cmpd Page

AffyNet 
Article
PubMed
92.0n/an/an/an/an/an/an/an/a



University of Wisconsin



Assay Description
Inhibition assay using CYP24A1 and CYP27B1.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 27B1


(Homo sapiens (Human))
TS17
PNG
Show SMILES C[C@@H](CCCOS(=O)(=O)c1ccc(C)cc1)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@H](O)CCC1=C
Show InChI InChI=1/C31H44O4S/c1-22-9-15-28(16-10-22)36(33,34)35-20-6-7-24(3)29-17-18-30-25(8-5-19-31(29,30)4)12-13-26-21-27(32)14-11-23(26)2/h9-10,12-13,15-16,24,27,29-30,32H,2,5-8,11,14,17-21H2,1,3-4H3/b25-12+,26-13-/t24-,27+,29?,30?,31+/s2
UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
ZINC 0
AffyNet 
Article
PubMed
1520.0n/an/an/an/an/an/an/an/a



University of Wisconsin



Assay Description
Inhibition assay using CYP24A1 and CYP27B1.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 27B1


(Homo sapiens (Human))
24COOH-25(OH)D3
PNG
Show SMILES C[C@@H](CCC(O)=O)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@H](O)CCC1=C
Show InChI InChI=1/C24H36O3/c1-16-6-10-20(25)15-19(16)9-8-18-5-4-14-24(3)21(11-12-22(18)24)17(2)7-13-23(26)27/h8-9,17,20-22,25H,1,4-7,10-15H2,2-3H3,(H,26,27)/b18-8+,19-9-/t17-,20+,21?,22?,24+/s2
UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
ZINC 0

Similars

AffyNet 
Article
PubMed
1700.0n/an/an/an/an/an/an/an/a



University of Wisconsin



Assay Description
Inhibition assay using CYP24A1 and CYP27B1.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 27B1


(Homo sapiens (Human))
CPA1
PNG
Show SMILES C[C@@H](CCCNC1CC1)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1/C27H43NO2/c1-18(6-5-15-28-22-10-11-22)23-12-13-24-21(7-4-14-27(23,24)3)9-8-20-16-25(29)19(2)26(30)17-20/h8-9,18,22-26,28-30H,2,4-7,10-17H2,1,3H3/b20-8-,21-9+/t18-,23?,24?,25-,26+,27+/s2
UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
ZINC 0
AffyNet 
Article
PubMed
3340.0n/an/an/an/an/an/an/an/a



University of Wisconsin



Assay Description
Inhibition assay using CYP24A1 and CYP27B1.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 27B1


(Homo sapiens (Human))
CHEMBL2093101
PNG
Show SMILES C[C@H](CC=S(N)(=O)c1ccccc1)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1/C29H41NO3S/c1-20(15-17-34(30,33)25-9-5-4-6-10-25)26-13-14-27-22(8-7-16-29(26,27)3)11-12-23-18-24(31)19-28(32)21(23)2/h4-6,9-12,17,20,24,26-28,31-32H,2,7-8,13-16,18-19H2,1,3H3,(H2,30,33)/b22-11+,23-12-/t20-,24-,26-,27+,28+,29-,34?/s2
UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Similars

AffyNet 
Article
PubMed
n/an/a 554.0n/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human CYP27B hydroxylase expressed in SW900 cells


Citation and Details
More data for this
Ligand-Target Pair
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial


(Homo sapiens)
CHEMBL541423
PNG
(MK-24 | MK-24(S)-S(O)(NH)Ph)
Show SMILES C[C@H](CC=S(N)(=O)c1ccccc1)C1=CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C29H39NO3S/c1-20(15-17-34(30,33)25-9-5-4-6-10-25)26-13-14-27-22(8-7-16-29(26,27)3)11-12-23-18-24(31)19-28(32)21(23)2/h4-6,9-13,17,20,24,27-28,31-32H,2,7-8,14-16,18-19H2,1,3H3,(H2,30,33)/b22-11+,23-12-/t20-,24-,27?,28+,29-,34?/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Similars

AffyNet 
Article
PubMed
n/an/a 554.0n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP27B1


Citation and Details
More data for this
Ligand-Target Pair
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial


(Homo sapiens)
CHEMBL253613
PNG
(4'-chloro-biphenyl-4-carboxylic acid (2-imidazol-1...)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NCC(c1ccccc1)n1ccnc1
Show InChI InChI=1/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-16-23(28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 616.0n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP27B1 in human keratinocytes


Citation and Details
More data for this
Ligand-Target Pair