Receptor
PDB id Resolution Class Description Source Keywords
4CRL 2.4 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF HUMAN CDK8-CYCLIN C IN COMPLEX WITH COR HOMO SAPIENS TRANSFERASE CYCLIN-DEPENDENT KINASE 8 CDK8 CYCLIN C CCNCCORTISTATIN A MEDIATOR KINASE MEDIATOR COMPLEX SUPER-ENHTRANSCRIPTION
Ref.: MEDIATOR KINASE INHIBITION FURTHER ACTIVATES SUPER-ASSOCIATED GENES IN AML NATURE V. 526 273 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT B:1265;
B:1266;
A:1363;
A:1362;
A:1361;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
C1I A:1360;
Valid;
none;
Kd = 195 pM
472.618 C30 H36 N2 O3 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CRL 2.4 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF HUMAN CDK8-CYCLIN C IN COMPLEX WITH COR HOMO SAPIENS TRANSFERASE CYCLIN-DEPENDENT KINASE 8 CDK8 CYCLIN C CCNCCORTISTATIN A MEDIATOR KINASE MEDIATOR COMPLEX SUPER-ENHTRANSCRIPTION
Ref.: MEDIATOR KINASE INHIBITION FURTHER ACTIVATES SUPER-ASSOCIATED GENES IN AML NATURE V. 526 273 2015
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 6QTJ ic50 = 1.8 nM JHK C21 H19 N5 O CN(C)C(=O)....
2 5CEI ic50 = 5.3 nM 50R C15 H11 I N2 O2 S CNC(=O)c1c....
3 4CRL Kd = 195 pM C1I C30 H36 N2 O3 C[C@]12CC=....
4 5XS2 - 8D6 C10 H8 Cl N3 O c1cnccc1c2....
5 5HVY ic50 = 17.4 nM 66X C22 H28 F3 N7 O2 CNc1nccc(n....
6 5HBE ic50 = 2.3 nM 5Y6 C20 H21 Cl N4 O4 S CN1c2ccc(c....
7 5HBH ic50 = 49.2 nM 5Y7 C24 H31 Cl N4 O3 S CN1c2ccc(c....
8 5FGK ic50 = 1.7 nM 5XG C20 H21 Cl N6 O c1cc2c(cc1....
9 5ICP - 69Z C16 H15 Cl N4 O S Cc1ncc2n1n....
10 5IDN - 6A7 C18 H17 Cl N4 O Cc1c2cc(cn....
11 5XQX - 8CC C11 H11 N3 O CNC(=O)c1c....
12 3RGF ic50 = 0.13 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
13 6R3S ic50 = 910 nM JRE C16 H17 Cl N4 O2 C[C@@H](c1....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6QTJ ic50 = 1.8 nM JHK C21 H19 N5 O CN(C)C(=O)....
2 5CEI ic50 = 5.3 nM 50R C15 H11 I N2 O2 S CNC(=O)c1c....
3 4CRL Kd = 195 pM C1I C30 H36 N2 O3 C[C@]12CC=....
4 5XS2 - 8D6 C10 H8 Cl N3 O c1cnccc1c2....
5 5HVY ic50 = 17.4 nM 66X C22 H28 F3 N7 O2 CNc1nccc(n....
6 5HBE ic50 = 2.3 nM 5Y6 C20 H21 Cl N4 O4 S CN1c2ccc(c....
7 5HBH ic50 = 49.2 nM 5Y7 C24 H31 Cl N4 O3 S CN1c2ccc(c....
8 5FGK ic50 = 1.7 nM 5XG C20 H21 Cl N6 O c1cc2c(cc1....
9 5ICP - 69Z C16 H15 Cl N4 O S Cc1ncc2n1n....
10 5IDN - 6A7 C18 H17 Cl N4 O Cc1c2cc(cn....
11 5XQX - 8CC C11 H11 N3 O CNC(=O)c1c....
12 3RGF ic50 = 0.13 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
13 6R3S ic50 = 910 nM JRE C16 H17 Cl N4 O2 C[C@@H](c1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6QTJ ic50 = 1.8 nM JHK C21 H19 N5 O CN(C)C(=O)....
2 5CEI ic50 = 5.3 nM 50R C15 H11 I N2 O2 S CNC(=O)c1c....
3 4CRL Kd = 195 pM C1I C30 H36 N2 O3 C[C@]12CC=....
4 5XS2 - 8D6 C10 H8 Cl N3 O c1cnccc1c2....
5 5HVY ic50 = 17.4 nM 66X C22 H28 F3 N7 O2 CNc1nccc(n....
6 5HBE ic50 = 2.3 nM 5Y6 C20 H21 Cl N4 O4 S CN1c2ccc(c....
7 5HBH ic50 = 49.2 nM 5Y7 C24 H31 Cl N4 O3 S CN1c2ccc(c....
8 5FGK ic50 = 1.7 nM 5XG C20 H21 Cl N6 O c1cc2c(cc1....
9 5ICP - 69Z C16 H15 Cl N4 O S Cc1ncc2n1n....
10 5IDN - 6A7 C18 H17 Cl N4 O Cc1c2cc(cn....
11 5XQX - 8CC C11 H11 N3 O CNC(=O)c1c....
12 3RGF ic50 = 0.13 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
13 6R3S ic50 = 910 nM JRE C16 H17 Cl N4 O2 C[C@@H](c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C1I; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 C1I 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: C1I; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CRL; Ligand: C1I; Similar sites found with APoc: 23
This union binding pocket(no: 1) in the query (biounit: 4crl.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 3M2W L8I 14.7157
2 6JKM ADP 16.2562
3 3SRV S19 17.3285
4 3SRV S19 17.3285
5 6VRF ADP 21.4286
6 5WNL STU 24.1379
7 5WNL STU 24.1379
8 4UAL 3FV 24.1379
9 6QF4 ADP 26.6055
10 6P5S 3NG 28.8177
11 1U5R ATP 30.7471
12 1U5R ATP 30.7471
13 1U5R ATP 30.7471
14 6F3G CJN 31.1864
15 2V7O DRN 34.8214
16 5UPK ANP 34.9711
17 2VN9 GVD 37.8738
18 2VN9 GVD 37.8738
19 4NM5 ADP 38.1773
20 5Y86 HRM 39.9015
21 6FYV 3NG 40.3561
22 2B9F ADP 43.6261
23 4H3P ANP 44.1989
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