BDBM231639 AFDQIDNAPEE

SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key InChIKey=WVPLVIMAMRBASE-PZHTXFJKSA-N

Data  3 Kd  3 ITC

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 231639   

TargetThiol:disulfide interchange protein [27-205](Acinetobacter baumannii (AYE strain))
University of Queensland

LigandPNGBDBM231639(AFDQIDNAPEE)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/m0/s1
Affinity DataKd:  146nMpH: 7.4 T: 2°CAssay Description:Synthetic peptides were purchased from Genicbio Ltd. Peptides were dissolved in 25 mM HEPES, pH 7.4, 100 mM NaCl (ITC buffer) to obtain 4 mM stock so...More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetThiol:disulfide interchange protein [27-205](Acinetobacter baumannii (AYE strain))
University of Queensland

LigandPNGBDBM231639(AFDQIDNAPEE)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/m0/s1
Affinity DataKd:  162nMpH: 7.4 T: 2°CAssay Description:Synthetic peptides were purchased from Genicbio Ltd. Peptides were dissolved in 25 mM HEPES, pH 7.4, 100 mM NaCl (ITC buffer) to obtain 4 mM stock so...More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetThiol:disulfide interchange protein [27-205](Acinetobacter baumannii (AYE strain))
University of Queensland

LigandPNGBDBM231639(AFDQIDNAPEE)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/m0/s1
Affinity DataKd:  74nMpH: 7.4 T: 2°CAssay Description:Synthetic peptides were purchased from Genicbio Ltd. Peptides were dissolved in 25 mM HEPES, pH 7.4, 100 mM NaCl (ITC buffer) to obtain 4 mM stock so...More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid

Activity Spreadsheet -- ITC Data from BindingDB

Found 3 hits for monomerid = 231639   

CellThiol:disulfide interchange protein (DsbA)(Acinetobacter baumannii (AYE strain))
University of Queensland

SyringePNGBDBM231639(AFDQIDNAPEE)
ITC DataΔG°: -3.32kcal/mole −TΔS°: 3.13kcal/mole ΔH°: -6.45kcal/mole logk: 270
pH: 7.4 T: 25.00°C 
Syringe InfoKEGGPC cidPC sid
CellThiol:disulfide interchange protein (DsbA)(Acinetobacter baumannii (AYE strain))
University of Queensland

SyringePNGBDBM231639(AFDQIDNAPEE)
ITC DataΔG°: -1.67kcal/mole −TΔS°: 4.06kcal/mole ΔH°: -5.73kcal/mole logk: 17
pH: 7.4 T: 25.00°C 
Syringe InfoKEGGPC cidPC sid
CellThiol:disulfide interchange protein (DsbA)(Acinetobacter baumannii (AYE strain))
University of Queensland

SyringePNGBDBM231639(AFDQIDNAPEE)
ITC DataΔG°: -1.93kcal/mole −TΔS°: 3.56kcal/mole ΔH°: -5.49kcal/mole logk: 26
pH: 7.4 T: 25.00°C 
Syringe InfoKEGGPC cidPC sid