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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1' and Ligand = 'BDBM50095921'   
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
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50095921
PNG
(CHEMBL3590351)
Show SMILES [H][C@@]12CCCN1C(=O)c1cc3cc(c1)C(=O)NC[C@]([H])(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc4ccccc4c1)NC(=O)[C@@]1([H])CCCCN1C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C2=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C22H21N7O4/c1-2-25-21(32)18-16(30)17(31)22(33-18)29-11-26-15-19(24)27-14(28-20(15)29)8-7-12-3-5-13(6-4-12)9-10-23/h3-6,11,16-18,22,30-31H,2,9H2,1H3,(H,25,32)(H2,24,27,28)/t16-,17+,18+,22?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 480n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...

J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair