BindingDB logo
myBDB logout

BDBM50125028 CHEMBL3623791

SMILES: [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1

InChI Key: InChIKey=AOMZQHHLSHFCGW-LQFZIJPOSA-N

Data: 4 KI

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50125028   
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
Kallikrein 14


(Homo sapiens)
BDBM50125028
PNG
(CHEMBL3623791)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2)[C@@H](C)CC
Show InChI InChI=1S/C69H105N21O17S2/c1-5-35(3)54-64(103)79-40(18-11-23-75-69(73)74)57(96)83-45(32-91)59(98)80-41(17-9-10-22-70)66(105)90-26-14-21-50(90)68(107)89-25-13-20-49(89)63(102)87-55(36(4)6-2)65(104)85-46-33-108-109-34-47(61(100)86-54)84-58(97)42(27-37-30-76-39-16-8-7-15-38(37)39)78-53(94)31-77-56(95)43(28-51(71)92)81-62(101)48-19-12-24-88(48)67(106)44(29-52(72)93)82-60(46)99/h7-8,15-16,30,35-36,40-50,54-55,76,91H,5-6,9-14,17-29,31-34,70H2,1-4H3,(H2,71,92)(H2,72,93)(H,77,95)(H,78,94)(H,79,103)(H,80,98)(H,81,101)(H,82,99)(H,83,96)(H,84,97)(H,85,104)(H,86,100)(H,87,102)(H4,73,74,75)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
7n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method


J Med Chem 58: 8257-68 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50125028
PNG
(CHEMBL3623791)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2)[C@@H](C)CC
Show InChI InChI=1S/C69H105N21O17S2/c1-5-35(3)54-64(103)79-40(18-11-23-75-69(73)74)57(96)83-45(32-91)59(98)80-41(17-9-10-22-70)66(105)90-26-14-21-50(90)68(107)89-25-13-20-49(89)63(102)87-55(36(4)6-2)65(104)85-46-33-108-109-34-47(61(100)86-54)84-58(97)42(27-37-30-76-39-16-8-7-15-38(37)39)78-53(94)31-77-56(95)43(28-51(71)92)81-62(101)48-19-12-24-88(48)67(106)44(29-52(72)93)82-60(46)99/h7-8,15-16,30,35-36,40-50,54-55,76,91H,5-6,9-14,17-29,31-34,70H2,1-4H3,(H2,71,92)(H2,72,93)(H,77,95)(H,78,94)(H,79,103)(H,80,98)(H,81,101)(H,82,99)(H,83,96)(H,84,97)(H,85,104)(H,86,100)(H,87,102)(H4,73,74,75)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
20n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of KLK4 (unknown origin) expressed in Sf9 cells using FVQRpNA substrate by spectrophotometry method


J Med Chem 58: 8257-68 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (human))
BDBM50125028
PNG
(CHEMBL3623791)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2)[C@@H](C)CC
Show InChI InChI=1S/C69H105N21O17S2/c1-5-35(3)54-64(103)79-40(18-11-23-75-69(73)74)57(96)83-45(32-91)59(98)80-41(17-9-10-22-70)66(105)90-26-14-21-50(90)68(107)89-25-13-20-49(89)63(102)87-55(36(4)6-2)65(104)85-46-33-108-109-34-47(61(100)86-54)84-58(97)42(27-37-30-76-39-16-8-7-15-38(37)39)78-53(94)31-77-56(95)43(28-51(71)92)81-62(101)48-19-12-24-88(48)67(106)44(29-52(72)93)82-60(46)99/h7-8,15-16,30,35-36,40-50,54-55,76,91H,5-6,9-14,17-29,31-34,70H2,1-4H3,(H2,71,92)(H2,72,93)(H,77,95)(H,78,94)(H,79,103)(H,80,98)(H,81,101)(H,82,99)(H,83,96)(H,84,97)(H,85,104)(H,86,100)(H,87,102)(H4,73,74,75)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.20E+3n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method


J Med Chem 58: 8257-68 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM50125028
PNG
(CHEMBL3623791)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2)[C@@H](C)CC
Show InChI InChI=1S/C69H105N21O17S2/c1-5-35(3)54-64(103)79-40(18-11-23-75-69(73)74)57(96)83-45(32-91)59(98)80-41(17-9-10-22-70)66(105)90-26-14-21-50(90)68(107)89-25-13-20-49(89)63(102)87-55(36(4)6-2)65(104)85-46-33-108-109-34-47(61(100)86-54)84-58(97)42(27-37-30-76-39-16-8-7-15-38(37)39)78-53(94)31-77-56(95)43(28-51(71)92)81-62(101)48-19-12-24-88(48)67(106)44(29-52(72)93)82-60(46)99/h7-8,15-16,30,35-36,40-50,54-55,76,91H,5-6,9-14,17-29,31-34,70H2,1-4H3,(H2,71,92)(H2,72,93)(H,77,95)(H,78,94)(H,79,103)(H,80,98)(H,81,101)(H,82,99)(H,83,96)(H,84,97)(H,85,104)(H,86,100)(H,87,102)(H4,73,74,75)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YRSR-pNA by spectrophotometry method


J Med Chem 58: 8257-68 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ
More data for this
Ligand-Target Pair