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BDBM50118508 CHEMBL264831::FMS3-gentamicin C1

SMILES: CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1

InChI Key: InChIKey=KMGRSQYALCCYNB-BUAXULEFSA-N

Data: 4 IC50  4 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50118508   
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
Serum albumin


(Homo sapiens (Human))		BDBM50118508
PNG
(CHEMBL264831 | FMS3-gentamicin C1)
Show SMILES CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1
Show InChI InChI=1S/C66H73N5O22S3/c1-33(67-3)55-24-23-52(69-63(74)87-29-49-40-14-8-5-11-37(40)43-20-17-34(25-46(43)49)94(78,79)80)61(91-55)92-58-53(70-64(75)88-30-50-41-15-9-6-12-38(41)44-21-18-35(26-47(44)50)95(81,82)83)28-54(59(56(58)72)93-62-57(73)60(68-4)66(2,77)32-90-62)71-65(76)89-31-51-42-16-10-7-13-39(42)45-22-19-36(27-48(45)51)96(84,85)86/h5-22,25-27,33,49-62,67-68,72-73,77H,23-24,28-32H2,1-4H3,(H,69,74)(H,70,75)(H,71,76)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t33?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58-,59?,60?,61-,62-,66+/m1/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Evaluated for inhibition of Serum albumin evoked PNPA hydrolysis in presence of 0.7 M of FMS

J Med Chem 45: 4264-70 (2002)


BindingDB Entry DOI: 10.7270/Q24Q7TB5
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))		BDBM50118508
PNG
(CHEMBL264831 | FMS3-gentamicin C1)
Show SMILES CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1
Show InChI InChI=1S/C66H73N5O22S3/c1-33(67-3)55-24-23-52(69-63(74)87-29-49-40-14-8-5-11-37(40)43-20-17-34(25-46(43)49)94(78,79)80)61(91-55)92-58-53(70-64(75)88-30-50-41-15-9-6-12-38(41)44-21-18-35(26-47(44)50)95(81,82)83)28-54(59(56(58)72)93-62-57(73)60(68-4)66(2,77)32-90-62)71-65(76)89-31-51-42-16-10-7-13-39(42)45-22-19-36(27-48(45)51)96(84,85)86/h5-22,25-27,33,49-62,67-68,72-73,77H,23-24,28-32H2,1-4H3,(H,69,74)(H,70,75)(H,71,76)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t33?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58-,59?,60?,61-,62-,66+/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Evaluated for inhibition of Serum albumin evoked PNPA hydrolysis in presence of 2.1 M of FMS

J Med Chem 45: 4264-70 (2002)


BindingDB Entry DOI: 10.7270/Q24Q7TB5
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))		BDBM50118508
PNG
(CHEMBL264831 | FMS3-gentamicin C1)
Show SMILES CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1
Show InChI InChI=1S/C66H73N5O22S3/c1-33(67-3)55-24-23-52(69-63(74)87-29-49-40-14-8-5-11-37(40)43-20-17-34(25-46(43)49)94(78,79)80)61(91-55)92-58-53(70-64(75)88-30-50-41-15-9-6-12-38(41)44-21-18-35(26-47(44)50)95(81,82)83)28-54(59(56(58)72)93-62-57(73)60(68-4)66(2,77)32-90-62)71-65(76)89-31-51-42-16-10-7-13-39(42)45-22-19-36(27-48(45)51)96(84,85)86/h5-22,25-27,33,49-62,67-68,72-73,77H,23-24,28-32H2,1-4H3,(H,69,74)(H,70,75)(H,71,76)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t33?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58-,59?,60?,61-,62-,66+/m1/s1
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n/an/an/a 3.20E+4n/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
The compound was evaluated for albumin associating affinity 0.7 M of FMS

J Med Chem 45: 4264-70 (2002)


BindingDB Entry DOI: 10.7270/Q24Q7TB5
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))		BDBM50118508
PNG
(CHEMBL264831 | FMS3-gentamicin C1)
Show SMILES CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1
Show InChI InChI=1S/C66H73N5O22S3/c1-33(67-3)55-24-23-52(69-63(74)87-29-49-40-14-8-5-11-37(40)43-20-17-34(25-46(43)49)94(78,79)80)61(91-55)92-58-53(70-64(75)88-30-50-41-15-9-6-12-38(41)44-21-18-35(26-47(44)50)95(81,82)83)28-54(59(56(58)72)93-62-57(73)60(68-4)66(2,77)32-90-62)71-65(76)89-31-51-42-16-10-7-13-39(42)45-22-19-36(27-48(45)51)96(84,85)86/h5-22,25-27,33,49-62,67-68,72-73,77H,23-24,28-32H2,1-4H3,(H,69,74)(H,70,75)(H,71,76)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t33?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58-,59?,60?,61-,62-,66+/m1/s1
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n/an/an/a 7.60E+3n/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
The compound was evaluated for albumin associating affinity along with 3.0 M of FMS

J Med Chem 45: 4264-70 (2002)


BindingDB Entry DOI: 10.7270/Q24Q7TB5
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))		BDBM50118508
PNG
(CHEMBL264831 | FMS3-gentamicin C1)
Show SMILES CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1
Show InChI InChI=1S/C66H73N5O22S3/c1-33(67-3)55-24-23-52(69-63(74)87-29-49-40-14-8-5-11-37(40)43-20-17-34(25-46(43)49)94(78,79)80)61(91-55)92-58-53(70-64(75)88-30-50-41-15-9-6-12-38(41)44-21-18-35(26-47(44)50)95(81,82)83)28-54(59(56(58)72)93-62-57(73)60(68-4)66(2,77)32-90-62)71-65(76)89-31-51-42-16-10-7-13-39(42)45-22-19-36(27-48(45)51)96(84,85)86/h5-22,25-27,33,49-62,67-68,72-73,77H,23-24,28-32H2,1-4H3,(H,69,74)(H,70,75)(H,71,76)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t33?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58-,59?,60?,61-,62-,66+/m1/s1
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n/an/a 4.30E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Evaluated for inhibition of Serum albumin evoked PNPA hydrolysis in presence of 1.3 M of FMS

J Med Chem 45: 4264-70 (2002)


BindingDB Entry DOI: 10.7270/Q24Q7TB5
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))		BDBM50118508
PNG
(CHEMBL264831 | FMS3-gentamicin C1)
Show SMILES CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1
Show InChI InChI=1S/C66H73N5O22S3/c1-33(67-3)55-24-23-52(69-63(74)87-29-49-40-14-8-5-11-37(40)43-20-17-34(25-46(43)49)94(78,79)80)61(91-55)92-58-53(70-64(75)88-30-50-41-15-9-6-12-38(41)44-21-18-35(26-47(44)50)95(81,82)83)28-54(59(56(58)72)93-62-57(73)60(68-4)66(2,77)32-90-62)71-65(76)89-31-51-42-16-10-7-13-39(42)45-22-19-36(27-48(45)51)96(84,85)86/h5-22,25-27,33,49-62,67-68,72-73,77H,23-24,28-32H2,1-4H3,(H,69,74)(H,70,75)(H,71,76)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t33?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58-,59?,60?,61-,62-,66+/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Evaluated for inhibition of Serum albumin evoked PNPA hydrolysis in presence of 3.0 M of FMS

J Med Chem 45: 4264-70 (2002)


BindingDB Entry DOI: 10.7270/Q24Q7TB5
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))		BDBM50118508
PNG
(CHEMBL264831 | FMS3-gentamicin C1)
Show SMILES CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1
Show InChI InChI=1S/C66H73N5O22S3/c1-33(67-3)55-24-23-52(69-63(74)87-29-49-40-14-8-5-11-37(40)43-20-17-34(25-46(43)49)94(78,79)80)61(91-55)92-58-53(70-64(75)88-30-50-41-15-9-6-12-38(41)44-21-18-35(26-47(44)50)95(81,82)83)28-54(59(56(58)72)93-62-57(73)60(68-4)66(2,77)32-90-62)71-65(76)89-31-51-42-16-10-7-13-39(42)45-22-19-36(27-48(45)51)96(84,85)86/h5-22,25-27,33,49-62,67-68,72-73,77H,23-24,28-32H2,1-4H3,(H,69,74)(H,70,75)(H,71,76)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t33?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58-,59?,60?,61-,62-,66+/m1/s1
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n/an/an/a 9.20E+3n/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
The compound was evaluated for albumin associating affinity along with 2.1 M of FMS

J Med Chem 45: 4264-70 (2002)


BindingDB Entry DOI: 10.7270/Q24Q7TB5
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))		BDBM50118508
PNG
(CHEMBL264831 | FMS3-gentamicin C1)
Show SMILES CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)[C@@H](O[C@@H]2C(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(cc34)S(O)(=O)=O)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)NC(=O)OCC2c3ccccc3-c3ccc(cc23)S(O)(=O)=O)O1
Show InChI InChI=1S/C66H73N5O22S3/c1-33(67-3)55-24-23-52(69-63(74)87-29-49-40-14-8-5-11-37(40)43-20-17-34(25-46(43)49)94(78,79)80)61(91-55)92-58-53(70-64(75)88-30-50-41-15-9-6-12-38(41)44-21-18-35(26-47(44)50)95(81,82)83)28-54(59(56(58)72)93-62-57(73)60(68-4)66(2,77)32-90-62)71-65(76)89-31-51-42-16-10-7-13-39(42)45-22-19-36(27-48(45)51)96(84,85)86/h5-22,25-27,33,49-62,67-68,72-73,77H,23-24,28-32H2,1-4H3,(H,69,74)(H,70,75)(H,71,76)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t33?,49?,50?,51?,52?,53?,54-,55-,56-,57+,58-,59?,60?,61-,62-,66+/m1/s1
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n/an/an/a 1.72E+4n/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
The compound was evaluated for albumin associating affinity along with 1.3 M of FMS

J Med Chem 45: 4264-70 (2002)


BindingDB Entry DOI: 10.7270/Q24Q7TB5
More data for this
Ligand-Target Pair