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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 = 'BDBM50095941'   
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))		BDBM50095941
PNG
(CHEMBL3590363)
Show SMILES [H][C@]12CCCCN1C(=O)[C@]([H])(NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc3cc(c1)C(=O)NC[C@]([H])(NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc4ccccc4c1)NC2=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)[C@H](C)O
Show InChI InChI=1S/C18H17N5O4/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h1-5,9,11,14-15,18,24-26H,8H2,(H2,19,21,22)/t11-,14+,15+,18?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 1.78E+3n/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