Receptor
PDB id Resolution Class Description Source Keywords
1iep 2.1 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF THE C-ABL KINASE DOMAIN IN COMPLEX WITH STI-571. MUS MUSCULUS KINASE KINASE INHIBITOR STI-571 ACTIVATION LOOP TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE KINASE DOMAIN OF C-ABL IN COMPLEX WITH THE SMALL MOLECULE INHIBITORS PD173955 AND IMATINIB (STI-571) CANCER RES. V. 62 4236 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data Chemaxon Viewer Molecular Weight (Da) Formula SMILES
CL A:1;
A:2;
A:4;
A:5;
B:3;
B:6;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data 35.453 Cl [Cl-]
STI A:201;
B:202;
Valid;
Valid;
none;
none;
ic50 = 100 nM 493.603 C29 H31 N7 O Cc1cc...
View in 3D viewer
Show:
Background:
Molecular Surface:
Left mouse click:
Jmol Command:
Jmol viewer:
- Jmol Mouse manual
- Jmol: an open-source Java viewer for chemical structures in 3D.
- For Jmol Menu: Right click on the viewer.
- Note: Accept the security warning to view.
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KF4 1.9 Å EC: 2.7.10.2 STRUCTURAL ANALYSIS OF DFG-IN AND DFG-OUT DUAL SRC-ABL INHIB SHARING A COMMON VINYL PURINE TEMPLATE MUS MUSCULUS ABL CML DRUG RESISTANCE INHIBITOR ATP-BINDING KINASE NUCLEOTIDE-BINDING ONCOGENE TYROSINE-PROTEIN KINASE TRAN
Ref.: STRUCTURAL ANALYSIS OF DFG-IN AND DFG-OUT DUAL SRC-INHIBITORS SHARING A COMMON VINYL PURINE TEMPLATE. CHEM.BIOL.DRUG DES. V. 75 18 2010
Members (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3IK3 ic50 = 2 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
2 3QRJ ic50 = 4 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
3 3UE4 - DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
4 3OY3 ic50 = 35.8 nM XY3 C29 H31 F3 N6 O3 Cc1ccc(cc1....
5 2E2B ic50 = 11 nM 406 C30 H31 F3 N8 O Cc1ccc(cc1....
6 2V7A Kd = 0.005 uM 627 C26 H26 N6 O3 CN1CCN(CC1....
7 2G2H Ki ~ 1 uM P16 C21 H16 Cl2 N4 O2 CN1c2c(cnc....
8 3QRI ic50 = 0.8 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
9 1FPU Ki = 37 nM PRC C22 H18 N6 O Cc1ccc(cc1....
10 3PYY - 3YY C18 H13 F N4 O2 c1ccc(cc1)....
11 1OPJ - MYR C14 H28 O2 O=C([O-])C....
12 3CS9 ic50 < 33 uM NIL C28 H22 F3 N7 O Cc1ccc(cc1....
13 3MSS - STI C29 H31 N7 O Cc1ccc(cc1....
14 3OXZ ic50 = 8.6 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
15 3KFA ic50 = 25 nM B91 C29 H25 F3 N8 O Cc1ccc(cc1....
16 3MS9 - MS9 C8 H8 Cl N O2 COC(=O)c1c....
17 2GQG - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
18 2QOH - P3Y C22 H20 N4 O2 CN(C)C(=O)....
19 2HYY ic50 = 170 nM STI C29 H31 N7 O Cc1ccc(cc1....
20 2HZI ic50 = 70 nM JIN C21 H15 Cl2 F N4 O Cc1cc(ccc1....
21 3KF4 ic50 < 0.5 nM B90 C23 H22 N7 O P Cc1ccc2c(c....
22 3K5V - STI C29 H31 N7 O Cc1ccc(cc1....
23 2HZ0 ic50 = 330 nM GIN C23 H22 F3 N3 O2 CCCc1ccc(c....
24 1IEP ic50 = 100 nM STI C29 H31 N7 O Cc1ccc(cc1....
25 2F4J - VX6 C23 H28 N8 O S Cc1cc([nH]....
26 3QRK ic50 = 57 nM 9DP C24 H25 Cl2 N5 O3 CC(C)(C)c1....
27 2HIW ic50 = 8 nM 7MP C22 H18 F3 N6 O2 Cc1ccc(cc1....
28 2Z60 - P3Y C22 H20 N4 O2 CN(C)C(=O)....