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;
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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 (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 5QIM - J2Y C20 H17 N5 O2 CC(=O)Nc1c....
6 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
7 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
8 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
9 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
10 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
11 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
12 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
13 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
14 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
15 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
16 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
17 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 5QIM - J2Y C20 H17 N5 O2 CC(=O)Nc1c....
6 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
7 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
8 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
9 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
10 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
11 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
12 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
13 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
14 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
15 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
16 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
17 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
18 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
19 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
20 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
50% Homology Family (22)
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 5QIM - J2Y C20 H17 N5 O2 CC(=O)Nc1c....
6 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
7 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
8 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
9 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
10 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
11 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
12 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
13 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
14 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
15 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
16 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
17 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
18 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
19 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
20 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
21 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
22 5QIN - J2V C20 H17 N5 O2 CC(=O)Nc1c....
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 with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 1vjy.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3M2W L8I 5.68562
2 4UX9 ANP 17.8218
3 2F2U M77 27.7228
4 3TXO 07U 28.3828
5 5HCY 60D 29.3729
6 2VN9 GVD 29.9003
7 4AU8 Z3R 31.0811
8 4CFU 2WC 33.0033
9 2B9H ADP 33.0033
10 3GGF GVD 34.2193
11 5AX9 4KT 34.3234
12 6F3G CJN 43.0508
13 5XVG 8FX 43.3447
14 5MJA 7O3 46.5347
15 1BYG STU 50
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