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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
- Family 90% : .ZIP | .CSV
- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 3SWW | Ki = 4 nM | KXB | C18 H19 Cl2 N3 O2 | Cc1c(c(c2c.... |
2 | 1X70 | ic50 = 18 nM | 715 | C16 H15 F6 N5 O | c1c(c(cc(c.... |
3 | 1WCY | - | ILE PRO ILE | n/a | n/a |
4 | 3NOX | Ki = 2.2 nM | 6A5 | C19 H19 Cl2 N5 O2 | Cc1c(c(n2c.... |
5 | 2QOE | ic50 = 25 nM | 448 | C17 H17 F6 N5 O | C[C@@H]1c2.... |
6 | 3C45 | ic50 = 0.00021 uM | 317 | C21 H25 Cl F N3 O3 S | CS(=O)(=O).... |
7 | 3F8S | ic50 = 12.9 nM | PF2 | C17 H24 F2 N6 O | c1cnc(nc1).... |
8 | 2IIV | ic50 = 6.6 nM | 565 | C16 H20 F3 N3 O2 | C[C@@H]1C(.... |
9 | 3VJK | ic50 = 0.37 nM | M51 | C22 H30 N6 O S | Cc1cc(n(n1.... |
10 | 2HHA | ic50 = 0.122 uM | 3TP | C17 H22 N4 O4 S | C[C@H](c1n.... |
11 | 2P8S | ic50 = 21 nM | 417 | C18 H19 F6 N5 | c1c(c(cc(c.... |
12 | 3G0B | ic50 = 0.007 uM | T22 | C18 H21 N5 O2 | CN1C(=O)C=.... |
13 | 2FJP | ic50 = 4.3 nM | S14 | C22 H25 F N6 O2 | CN(C)C(=O).... |
14 | 2OPH | ic50 = 0.016 uM | 277 | C17 H30 F N3 O2 | C[C@@H](C1.... |
15 | 3VJL | ic50 = 5.6 nM | W94 | C23 H28 F3 N5 O S | c1ccc(cc1).... |
16 | 2QJR | ic50 = 6.4 nM | PZF | C20 H18 F3 N5 O | COc1ccc(cn.... |
17 | 3G0G | ic50 = 0.005 uM | RUM | C17 H18 Br N5 O | c1ccc(c(c1.... |
18 | 3CCB | ic50 = 30 uM | B2Y | C13 H13 N | c1ccc(cc1).... |
19 | 3VJM | ic50 = 0.37 nM | W61 | C22 H26 F3 N5 O S | c1ccc2c(c1.... |
20 | 5T4E | ic50 = 4376 nM | 75L | C27 H31 N9 O | CC#CCn1c2c.... |
21 | 4N8E | ic50 = 0.02 uM | 2KV | C18 H25 Cl N2 O | c1cc(cc(c1.... |
22 | 3KWF | ic50 = 6.8 nM | B1Q | C20 H28 F N3 O3 | COc1cc2c(c.... |
23 | 4LKO | Ki = 8.3 nM | 1WH | C18 H19 Cl2 N3 O2 | Cc1c(c(c2c.... |
24 | 5KBY | Ki = 1.5 nM | 6RL | C18 H20 F N5 O2 | CN1C(=O)C=.... |
25 | 3G0D | ic50 ~ 5 nM | XIH | C20 H23 N7 O2 | CN1c2c(n(c.... |
26 | 2IIT | ic50 = 2.6 nM | 872 | C17 H19 F6 N3 O2 | c1c(c(cc(c.... |
27 | 3HAB | ic50 = 0.0042 uM | 677 | C18 H16 F3 N3 O2 S | CS(=O)(=O).... |
28 | 4N8D | ic50 = 11.9 uM | 2KS | C22 H27 N O | c1ccc(cc1).... |
29 | 3D4L | ic50 = 32 nM | 605 | C21 H18 F2 N2 O | c1cc(cc(c1.... |
30 | 4JH0 | Ki = 0.94 nM | 1MD | C19 H20 Cl2 N4 O2 | Cc1c(c(c2c.... |
31 | 2QTB | ic50 = 4.8 nM | 474 | C22 H30 F2 N6 O2 | CN(C)C(=O).... |
32 | 2OGZ | ic50 = 84 nM | U1N | C19 H21 F N2 O2 | C[C@H](CCc.... |
33 | 1R9N | - | TYR PRO SER LYS PRO ASP ASN PRO GLY GLU | n/a | n/a |
34 | 4A5S | ic50 = 17 nM | N7F | C29 H27 N7 O | c1ccc(cc1).... |
35 | 4PNZ | - | 2VH | C17 H19 F3 N4 O3 S | CS(=O)(=O).... |
36 | 2OLE | Ki = 56.2 nM | KR2 | C22 H24 F3 N3 O2 | c1ccc(cc1).... |
37 | 2OAG | Ki = 3.4 nM | DLI | C21 H19 F3 N4 O2 S | CS(=O)(=O).... |
38 | 1RWQ | ic50 = 0.0001 uM | 5AP | C19 H18 Cl2 N4 O2 | COc1cc(cc(.... |
39 | 2QT9 | ic50 = 0.0023 uM | 524 | C22 H31 F N6 O2 | CN(C)C(=O).... |
40 | 5T4F | ic50 = 10 nM | 75M | C24 H24 N8 O | CC#CCn1c2c.... |
41 | 3C43 | ic50 = 0.019 uM | 315 | C20 H28 F2 N4 O4 S | CS(=O)(=O).... |
42 | 5T4B | ic50 = 0.42 nM | 75N | C26 H27 N9 O | CC#CCn1c2c.... |
43 | 5I7U | ic50 = 1.7 nM | 6AJ | C21 H21 F N8 O2 | CN1C(=O)CN.... |
44 | 3HAC | ic50 = 0.0083 uM | 361 | C16 H13 F3 N4 | c1cncc2c1n.... |
45 | 3EIO | ic50 = 223 nM | AJH | C23 H24 F3 N3 O4 | c1cc(ccc1C.... |
46 | 1N1M | Ki = 2 uM | A3M | C9 H18 N2 O | CC(C)[C@@H.... |
47 | 5ISM | ic50 = 0.7 nM | 6DG | C19 H19 F2 N5 O | c1cnc2c3c(.... |
48 | 2BGR | Ki = 250 uM | MET ASP PRO VAL ASP PRO ASN ILE GLU | n/a | n/a |
49 | 2AJ8 | Ki = 638 nM | SC3 | C18 H23 N6 O2 | CN1c2c(n(c.... |
50 | 5LLS | - | 6Z8 | C19 H23 Br N6 O2 | CN1c2c(n(c.... |
51 | 2BUC | ic50 = 23 nM | 008 | C20 H22 F N3 O2 | c1ccc2c(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 3SWW | Ki = 4 nM | KXB | C18 H19 Cl2 N3 O2 | Cc1c(c(c2c.... |
2 | 1X70 | ic50 = 18 nM | 715 | C16 H15 F6 N5 O | c1c(c(cc(c.... |
3 | 1WCY | - | ILE PRO ILE | n/a | n/a |
4 | 3NOX | Ki = 2.2 nM | 6A5 | C19 H19 Cl2 N5 O2 | Cc1c(c(n2c.... |
5 | 2QOE | ic50 = 25 nM | 448 | C17 H17 F6 N5 O | C[C@@H]1c2.... |
6 | 3C45 | ic50 = 0.00021 uM | 317 | C21 H25 Cl F N3 O3 S | CS(=O)(=O).... |
7 | 3F8S | ic50 = 12.9 nM | PF2 | C17 H24 F2 N6 O | c1cnc(nc1).... |
8 | 2IIV | ic50 = 6.6 nM | 565 | C16 H20 F3 N3 O2 | C[C@@H]1C(.... |
9 | 3VJK | ic50 = 0.37 nM | M51 | C22 H30 N6 O S | Cc1cc(n(n1.... |
10 | 2HHA | ic50 = 0.122 uM | 3TP | C17 H22 N4 O4 S | C[C@H](c1n.... |
11 | 2P8S | ic50 = 21 nM | 417 | C18 H19 F6 N5 | c1c(c(cc(c.... |
12 | 3G0B | ic50 = 0.007 uM | T22 | C18 H21 N5 O2 | CN1C(=O)C=.... |
13 | 2FJP | ic50 = 4.3 nM | S14 | C22 H25 F N6 O2 | CN(C)C(=O).... |
14 | 2OPH | ic50 = 0.016 uM | 277 | C17 H30 F N3 O2 | C[C@@H](C1.... |
15 | 3VJL | ic50 = 5.6 nM | W94 | C23 H28 F3 N5 O S | c1ccc(cc1).... |
16 | 2QJR | ic50 = 6.4 nM | PZF | C20 H18 F3 N5 O | COc1ccc(cn.... |
17 | 3G0G | ic50 = 0.005 uM | RUM | C17 H18 Br N5 O | c1ccc(c(c1.... |
18 | 3CCB | ic50 = 30 uM | B2Y | C13 H13 N | c1ccc(cc1).... |
19 | 3VJM | ic50 = 0.37 nM | W61 | C22 H26 F3 N5 O S | c1ccc2c(c1.... |
20 | 5T4E | ic50 = 4376 nM | 75L | C27 H31 N9 O | CC#CCn1c2c.... |
21 | 4N8E | ic50 = 0.02 uM | 2KV | C18 H25 Cl N2 O | c1cc(cc(c1.... |
22 | 3KWF | ic50 = 6.8 nM | B1Q | C20 H28 F N3 O3 | COc1cc2c(c.... |
23 | 4LKO | Ki = 8.3 nM | 1WH | C18 H19 Cl2 N3 O2 | Cc1c(c(c2c.... |
24 | 5KBY | Ki = 1.5 nM | 6RL | C18 H20 F N5 O2 | CN1C(=O)C=.... |
25 | 3G0D | ic50 ~ 5 nM | XIH | C20 H23 N7 O2 | CN1c2c(n(c.... |
26 | 2IIT | ic50 = 2.6 nM | 872 | C17 H19 F6 N3 O2 | c1c(c(cc(c.... |
27 | 3HAB | ic50 = 0.0042 uM | 677 | C18 H16 F3 N3 O2 S | CS(=O)(=O).... |
28 | 4N8D | ic50 = 11.9 uM | 2KS | C22 H27 N O | c1ccc(cc1).... |
29 | 3D4L | ic50 = 32 nM | 605 | C21 H18 F2 N2 O | c1cc(cc(c1.... |
30 | 4JH0 | Ki = 0.94 nM | 1MD | C19 H20 Cl2 N4 O2 | Cc1c(c(c2c.... |
31 | 2QTB | ic50 = 4.8 nM | 474 | C22 H30 F2 N6 O2 | CN(C)C(=O).... |
32 | 2OGZ | ic50 = 84 nM | U1N | C19 H21 F N2 O2 | C[C@H](CCc.... |
33 | 1R9N | - | TYR PRO SER LYS PRO ASP ASN PRO GLY GLU | n/a | n/a |
34 | 4A5S | ic50 = 17 nM | N7F | C29 H27 N7 O | c1ccc(cc1).... |
35 | 4PNZ | - | 2VH | C17 H19 F3 N4 O3 S | CS(=O)(=O).... |
36 | 2OLE | Ki = 56.2 nM | KR2 | C22 H24 F3 N3 O2 | c1ccc(cc1).... |
37 | 2OAG | Ki = 3.4 nM | DLI | C21 H19 F3 N4 O2 S | CS(=O)(=O).... |
38 | 1RWQ | ic50 = 0.0001 uM | 5AP | C19 H18 Cl2 N4 O2 | COc1cc(cc(.... |
39 | 2QT9 | ic50 = 0.0023 uM | 524 | C22 H31 F N6 O2 | CN(C)C(=O).... |
40 | 5T4F | ic50 = 10 nM | 75M | C24 H24 N8 O | CC#CCn1c2c.... |
41 | 3C43 | ic50 = 0.019 uM | 315 | C20 H28 F2 N4 O4 S | CS(=O)(=O).... |
42 | 5T4B | ic50 = 0.42 nM | 75N | C26 H27 N9 O | CC#CCn1c2c.... |
43 | 5I7U | ic50 = 1.7 nM | 6AJ | C21 H21 F N8 O2 | CN1C(=O)CN.... |
44 | 3HAC | ic50 = 0.0083 uM | 361 | C16 H13 F3 N4 | c1cncc2c1n.... |
45 | 3EIO | ic50 = 223 nM | AJH | C23 H24 F3 N3 O4 | c1cc(ccc1C.... |
46 | 1N1M | Ki = 2 uM | A3M | C9 H18 N2 O | CC(C)[C@@H.... |
47 | 5ISM | ic50 = 0.7 nM | 6DG | C19 H19 F2 N5 O | c1cnc2c3c(.... |
48 | 2BGR | Ki = 250 uM | MET ASP PRO VAL ASP PRO ASN ILE GLU | n/a | n/a |
49 | 2AJ8 | Ki = 638 nM | SC3 | C18 H23 N6 O2 | CN1c2c(n(c.... |
50 | 5LLS | - | 6Z8 | C19 H23 Br N6 O2 | CN1c2c(n(c.... |
51 | 2BUC | ic50 = 23 nM | 008 | C20 H22 F N3 O2 | c1ccc2c(c1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | MET ASP PRO VAL ASP PRO ASN ILE GLU | 1 | 1 |
2 | GLU ALA LYS PRO | 0.466667 | 0.857143 |
3 | ASP LEU THR ARG PRO | 0.419048 | 0.735294 |
4 | ASN VAL ILE VAL LEU MET LEU PRO MET GLU | 0.412844 | 0.881356 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 1rwq.bio1) has 37 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1rwq.bio1) has 35 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |