Receptor
PDB id Resolution Class Description Source Keywords
5G1C 1.81 Å EC: 3.5.1.- STRUCTURE OF HDAC LIKE PROTEIN FROM BORDETELLA ALCALIGENES B PHOTOSWITCHABLE PYRAZOLE INHIBITOR CEW395 ALCALIGENES HYDROLASE HDAH HDAC HDLP
Ref.: TOWARD PHOTOPHARMACOLOGICAL ANTIMICROBIAL CHEMOTHER PHOTOSWITCHABLE AMIDOHYDROLASE INHIBITORS. ACS INFECT DIS V. 3 152 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:375;
A:378;
B:376;
B:377;
A:376;
B:375;
A:377;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
K B:372;
A:371;
A:372;
B:371;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
ZN B:370;
A:370;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
1PE A:374;
B:374;
 Invalid;
Invalid;
 none;
none;
 submit data
238.278 C10 H22 O6 C(COC...
9RB A:373;
B:373;
 Valid;
Valid;
 none;
none;
 ic50 = 0.14 uM
299.328 C15 H17 N5 O2 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G1C 1.81 Å EC: 3.5.1.- STRUCTURE OF HDAC LIKE PROTEIN FROM BORDETELLA ALCALIGENES B PHOTOSWITCHABLE PYRAZOLE INHIBITOR CEW395 ALCALIGENES HYDROLASE HDAH HDAC HDLP
Ref.: TOWARD PHOTOPHARMACOLOGICAL ANTIMICROBIAL CHEMOTHER PHOTOSWITCHABLE AMIDOHYDROLASE INHIBITORS. ACS INFECT DIS V. 3 152 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1ZZ1 ic50 = 0.95 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
2 2GH6 - CF3 C15 H18 F3 N O2 c1ccc(cc1)....
3 2VCG - S17 C18 H25 Br N2 O5 COC(=O)[C@....
4 5G17 Kd = 0.2 uM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
5 1ZZ3 ic50 = 0.29 uM 3YP C8 H15 N O2 C1CCC(C1)C....
6 5G1A Kd = 0.27 uM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
7 5G3W - C65 C15 H13 N3 O2 c1ccc(cc1)....
8 6GJK - MLT C4 H6 O5 C([C@H](C(....
9 5G1C ic50 = 0.14 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1ZZ1 ic50 = 0.95 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
2 2GH6 - CF3 C15 H18 F3 N O2 c1ccc(cc1)....
3 2VCG - S17 C18 H25 Br N2 O5 COC(=O)[C@....
4 5G17 Kd = 0.2 uM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
5 1ZZ3 ic50 = 0.29 uM 3YP C8 H15 N O2 C1CCC(C1)C....
6 5G1A Kd = 0.27 uM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
7 5G3W - C65 C15 H13 N3 O2 c1ccc(cc1)....
8 6GJK - MLT C4 H6 O5 C([C@H](C(....
9 5G1C ic50 = 0.14 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5G10 ic50 = 9.7 nM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
2 5G11 ic50 = 62 nM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
3 5LI3 ic50 = 0.053 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
4 1ZZ1 ic50 = 0.95 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
5 2GH6 - CF3 C15 H18 F3 N O2 c1ccc(cc1)....
6 2VCG - S17 C18 H25 Br N2 O5 COC(=O)[C@....
7 5G17 Kd = 0.2 uM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
8 1ZZ3 ic50 = 0.29 uM 3YP C8 H15 N O2 C1CCC(C1)C....
9 5G1A Kd = 0.27 uM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
10 5G3W - C65 C15 H13 N3 O2 c1ccc(cc1)....
11 6GJK - MLT C4 H6 O5 C([C@H](C(....
12 5G1C ic50 = 0.14 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9RB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9RB 1 1
2 C65 0.576271 0.66
Similar Ligands (3D)
Ligand no: 1; Ligand: 9RB; Similar ligands found: 21
No: Ligand Similarity coefficient
1 MS7 0.9013
2 SAG 0.9004
3 16I 0.8977
4 U1T 0.8913
5 JQF 0.8905
6 18A 0.8900
7 7GK 0.8851
8 9B2 0.8774
9 3GG 0.8761
10 18J 0.8728
11 9AW 0.8725
12 32F 0.8689
13 97Z 0.8686
14 F70 0.8677
15 REA 0.8675
16 FTA 0.8664
17 NXP 0.8654
18 1UW 0.8642
19 675 0.8636
20 RTL 0.8576
21 Z8R 0.8563
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G1C; Ligand: 9RB; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5g1c.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
1 6FYZ EBE 34.0541
2 6FYZ EBE 34.0541
3 5G0H E1Z 42.7027
Pocket No.: 2; Query (leader) PDB : 5G1C; Ligand: 9RB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5g1c.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5G1C; Ligand: 9RB; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 5g1c.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
1 6FYZ EBE 34.0541
2 6FYZ EBE 34.0541
3 5G0H E1Z 42.7027
Pocket No.: 4; Query (leader) PDB : 5G1C; Ligand: 9RB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5g1c.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
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