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BDBM50101363 (S)-2-[(S)-2-(4-Chloro-3-sulfamoyl-benzoylamino)-propionylamino]-3-phenyl-propionic acid::CHEMBL52375

SMILES: C[C@H](NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O

InChI Key: InChIKey=DWAIMSFNOPCDEE-NHYWBVRUSA-N

Data: 3 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 3 hits for monomerid = 50101363   
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
Carbonic anhydrase


(Homo sapiens (human))
BDBM50101363
PNG
((S)-2-[(S)-2-(4-Chloro-3-sulfamoyl-benzoylamino)-p...)
Show SMILES C[C@H](NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C19H20ClN3O6S/c1-11(17(24)23-15(19(26)27)9-12-5-3-2-4-6-12)22-18(25)13-7-8-14(20)16(10-13)30(21,28)29/h2-8,10-11,15H,9H2,1H3,(H,22,25)(H,23,24)(H,26,27)(H2,21,28,29)/t11-,15-/m0/s1
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MMDB

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PC sid
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Article
PubMed
36n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Binding affinity against human carbonic anhydrase I (hCA I)


Bioorg Med Chem Lett 11: 1787-91 (2001)


Article DOI: 10.1016/s0960-894x(01)00303-1
BindingDB Entry DOI: 10.7270/Q2K64JM5
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50101363
PNG
((S)-2-[(S)-2-(4-Chloro-3-sulfamoyl-benzoylamino)-p...)
Show SMILES C[C@H](NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C19H20ClN3O6S/c1-11(17(24)23-15(19(26)27)9-12-5-3-2-4-6-12)22-18(25)13-7-8-14(20)16(10-13)30(21,28)29/h2-8,10-11,15H,9H2,1H3,(H,22,25)(H,23,24)(H,26,27)(H2,21,28,29)/t11-,15-/m0/s1
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Article
PubMed
44n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Binding affinity against human carbonic anhydrase II (hCA -II)


Bioorg Med Chem Lett 11: 1787-91 (2001)


Article DOI: 10.1016/s0960-894x(01)00303-1
BindingDB Entry DOI: 10.7270/Q2K64JM5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50101363
PNG
((S)-2-[(S)-2-(4-Chloro-3-sulfamoyl-benzoylamino)-p...)
Show SMILES C[C@H](NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C19H20ClN3O6S/c1-11(17(24)23-15(19(26)27)9-12-5-3-2-4-6-12)22-18(25)13-7-8-14(20)16(10-13)30(21,28)29/h2-8,10-11,15H,9H2,1H3,(H,22,25)(H,23,24)(H,26,27)(H2,21,28,29)/t11-,15-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
72n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)


Bioorg Med Chem Lett 11: 1787-91 (2001)


Article DOI: 10.1016/s0960-894x(01)00303-1
BindingDB Entry DOI: 10.7270/Q2K64JM5
More data for this
Ligand-Target Pair