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BDBM50095926 CHEMBL3590372

SMILES: [H][C@]12CCCCN1C(=O)[C@]([H])(NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc3cc(c1)C(=O)NC[C@]([H])(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc4ccccc4c1)NC2=O)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](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O)[C@H](C)O

InChI Key: InChIKey=FBUWNWRFZFXKBW-NRDAEIMWSA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50095926   
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
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095926
PNG
(CHEMBL3590372)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)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](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C126H164FN35O22/c1-70-102(164)153-92(59-72-25-6-3-7-26-72)114(176)159-98-68-144-103(165)82-65-83(67-84(66-82)105(167)154-93(60-73-27-8-4-9-28-73)112(174)157-95(62-75-44-48-85(127)49-45-75)116(178)161-101(71(2)163)120(182)162-56-19-17-41-100(162)119(181)158-97(64-77-43-47-79-32-13-15-34-81(79)58-77)111(173)150-86(106(168)146-70)36-20-51-139-122(129)130)104(166)145-69-99(118(180)152-91(121(183)184)35-16-18-50-128)160-115(177)94(61-74-29-10-5-11-30-74)156-113(175)96(63-76-42-46-78-31-12-14-33-80(78)57-76)155-110(172)90(40-24-55-143-126(137)138)149-108(170)88(38-22-53-141-124(133)134)147-107(169)87(37-21-52-140-123(131)132)148-109(171)89(151-117(98)179)39-23-54-142-125(135)136/h3-15,25-34,42-49,57-58,65-67,70-71,86-101,163H,16-24,35-41,50-56,59-64,68-69,128H2,1-2H3,(H,144,165)(H,145,166)(H,146,168)(H,147,169)(H,148,171)(H,149,170)(H,150,173)(H,151,179)(H,152,180)(H,153,164)(H,154,167)(H,155,172)(H,156,175)(H,157,174)(H,158,181)(H,159,176)(H,160,177)(H,161,178)(H,183,184)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t70-,71-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 98n/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