Receptor
PDB id Resolution Class Description Source Keywords
3CXW 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTO-ONCOGENE SERINE THREONINE K (PIM1) IN COMPLEX WITH A CONSENSUS PEPTIDE AND A BETA CARBOL IGAND I HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 STRUCTURAL GENOMICCONSORTIUM SGC ALTERNATIVE INITIATION ATP-BINDING MANGAMEMBRANE METAL-BINDING NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KITRANSFERASE HOST-VIRUS INTERACTION VIRAL IMMUNOEVASION VVIRULENCE
Ref.: 7,8-DICHLORO-1-OXO-BETA-CARBOLINES AS A VERSATILE S FOR THE DEVELOPMENT OF POTENT AND SELECTIVE KINASE INHIBITORS WITH UNUSUAL BINDING MODES J.MED.CHEM. V. 55 403 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7CP A:501;
 Valid;
 none;
 submit data
377.268 C18 H18 Cl2 N4 O Cn1c2...
CL A:401;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CY2 2.01 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTO-ONCOGENE SERINE THREONINE K (PIM1) IN COMPLEX WITH A CONSENSUS PEPTIDE AND A BETA CARBOL IGAND II HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 STRUCTURAL GENOMICCONSORTIUM SGC ALTERNATIVE INITIATION ATP-BINDING MANGAMEMBRANE METAL-BINDING NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KITRANSFERASE HOST-VIRUS INTERACTION VIRAL IMMUNOEVASION VVIRULENCE
Ref.: 7,8-DICHLORO-1-OXO-BETA-CARBOLINES AS A VERSATILE S FOR THE DEVELOPMENT OF POTENT AND SELECTIVE KINASE INHIBITORS WITH UNUSUAL BINDING MODES J.MED.CHEM. V. 55 403 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7CP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 7CP 1 1
2 KHC 0.743243 0.892308
3 MB9 0.428571 0.876923
Similar Ligands (3D)
Ligand no: 1; Ligand: 7CP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 1CE 0.8723
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CY2; Ligand: MB9; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 3cy2.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2BPM 529 35.9223
2 2BPM 529 35.9223
3 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 37.8981
4 2JDR L20 37.8981
5 2GU8 796 40.1274
6 2JLD AG1 40.4459
7 2JLD AG1 40.4459
8 2JLD AG1 40.4459
9 2JLD AG1 40.4459
10 5IZF 6J9 AZ1 DAR ACA DAR NH2 44.2675
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