Receptor
PDB id Resolution Class Description Source Keywords
3TZM 1.7 Å EC: 2.7.11.30 TGF-BETA RECEPTOR TYPE 1 IN COMPLEX WITH SB431542 HOMO SAPIENS ALK5 SB431542 KINASE DOMAIN TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.: STRUCTURAL BASIS FOR SPECIFICITY OF TGFBETA FAMILY SMALL MOLECULE INHIBITORS CELL SIGNAL V. 24 476 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
085 A:1;
Valid;
none;
submit data
384.387 C22 H16 N4 O3 c1ccn...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VJY 2 Å EC: 2.7.11.30 CRYSTAL STRUCTURE OF A NAPHTHYRIDINE INHIBITOR OF HUMAN TGF- BETA TYPE I RECEPTOR HOMO SAPIENS TRANSFERASE PROTEIN KINASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION OF 1,5-NAPHTHYRIDINE DERIVATIVES AS A NOVEL SERIES OF POTENT AND SELECTIVE TGF-BETA TYPE I RECEPTOR INHIBITORS. J.MED.CHEM. V. 47 4494 2004
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4X2F - 3WJ C13 H11 N5 O c1cc(ccc1N....
2 4X0M - 3WA C7 H6 N4 O c1nc(c2c(n....
3 1RW8 ic50 = 0.175 uM 580 C18 H16 F N3 Cc1cccc(n1....
4 3GXL ic50 = 0.025 uM QIG C21 H16 N6 Cc1cccc(n1....
5 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
6 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
7 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
8 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
9 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
10 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
11 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
12 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
13 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4X2F - 3WJ C13 H11 N5 O c1cc(ccc1N....
2 4X0M - 3WA C7 H6 N4 O c1nc(c2c(n....
3 1RW8 ic50 = 0.175 uM 580 C18 H16 F N3 Cc1cccc(n1....
4 3GXL ic50 = 0.025 uM QIG C21 H16 N6 Cc1cccc(n1....
5 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
6 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
7 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
8 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
9 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
10 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
11 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
12 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
13 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4X2F - 3WJ C13 H11 N5 O c1cc(ccc1N....
2 4X0M - 3WA C7 H6 N4 O c1nc(c2c(n....
3 1RW8 ic50 = 0.175 uM 580 C18 H16 F N3 Cc1cccc(n1....
4 3GXL ic50 = 0.025 uM QIG C21 H16 N6 Cc1cccc(n1....
5 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
6 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
7 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
8 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
9 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
10 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
11 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
12 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
13 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
14 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 085; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 085 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VJY; Ligand: 460; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 1vjy.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2ZV2 609 0.000000005812 0.74401
2 2B9I ADP 0.000000002181 0.72169
3 5T8O 76Z 0.0000000008982 0.72008
4 4UX9 ANP 0.000000001347 0.71226
5 5T8O 76Z 0.000000002277 0.71125
6 2XVD AS6 0.0000000001403 0.69525
7 2VZ6 FEF 0.00000005539 0.69447
8 2VZ6 FEF 0.00000005696 0.6836
9 2HY0 306 0.00000006929 0.67939
10 2G30 ALA ALA PHE 0.000001373 0.66911
11 2WQN ADP 0.0000002152 0.65506
12 2A19 ANP 0.0000006898 0.63905
13 4CSV STI 0.00000004008 0.63181
14 5LI9 ACP 0.0000001536 0.62833
15 4KS7 X4Z 0.0000008989 0.57405
16 5NKB 8ZT 0.000000001087 0.57315
17 3E5A VX6 0.000002589 0.54344
18 3PVW QRX 0.000002821 0.53676
19 2BPM 529 0.000000007559 0.51251
20 3X01 AMP 0.0006331 0.50449
21 3ZJX BOG 0.001777 0.48079
22 2BPM 529 0.00000002988 0.46977
23 1W2D ADP 0.001562 0.46927
24 1W2D ADP 0.001567 0.46921
25 3ZJX BOG 0.003135 0.46692
26 3ZJX BOG 0.00337 0.46492
27 3ZJX BOG 0.003716 0.46269
28 4BG4 ADP 0.001744 0.44847
29 5MRH Q9Z 0.005636 0.44571
30 2PNC CLU 0.01001 0.44151
31 4BG4 ADP 0.00209 0.44089
32 5KR7 6X9 0.005886 0.44008
33 2VDF OCT 0.00138 0.43971
34 3BZ3 YAM 0.000001137 0.43827
35 2QHV OC9 0.008409 0.43667
36 1S9D AFB 0.007386 0.43507
37 4DFU QUE 0.01344 0.42605
38 5NCY 8TK 0.001054 0.4235
39 3TM0 ANP 0.001043 0.41808
40 3TM0 B31 0.001136 0.41255
41 3DGY 2GP 0.02977 0.41181
42 3GUZ PAF 0.02329 0.41084
43 4DFU QUE 0.03181 0.41043
44 1N9L FMN 0.01088 0.40833
45 2PR5 FMN 0.01177 0.40676
46 1W2D 4IP 0.004999 0.40522
47 2W92 NGT 0.03606 0.40429
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