Receptor
PDB id Resolution Class Description Source Keywords
4zzx 1.65 Å EC: 2.4.2.30 STRUCTURE OF PARP2 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINON INHIBITOR HOMO SAPIENS TRANSFERASE
Ref.: DISCOVERY OF 2-[1-(4,4-DIFLUOROCYCLOHEXYL) PIPERIDIN-4-YL]-6-FLUORO-3-OXO-2, 3-DIHYDRO-1H-ISOINDOLE-4-CARBOXAMIDE (NMS-P118): A ORALLY AVAILABLE AND HIGHLY SELECTIVE PARP- 1 INHIB CANCER THERAPY. J.MED.CHEM. V. 58 6875 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FSU A:1584;
B:1584;
 Valid;
Valid;
 none;
none;
 Kd = 0.125 uM
248.278 C13 H16 N2 O3 COCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KJD 1.95 Å EC: 2.4.2.30 HUMAN POLY(ADP-RIBOSE) POLYMERASE 2, CATALYTIC FRAGMENT IN C WITH AN INHIBITOR ABT-888 HOMO SAPIENS TRANSFERASE ENZYME-INHIBITOR COMPLEX CATALYTIC FRAGMENT SGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC GLYCOSYLTRANNAD NUCLEUS DNA-BINDING
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN COMPLEX WITH PARP INHIBITOR ABT-888. BIOCHEMISTRY V. 49 1056 2010
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
2 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
3 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
4 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
5 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
6 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
2 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
3 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
4 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
5 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
6 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5XSU Kd = 180 nM 8E3 C15 H13 F N4 O2 c1c(cc2c(c....
2 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
3 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
4 5XSR Kd = 0.000000064 M 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 6VKK - RPB C19 H18 F N3 O CNCc1ccc(c....
6 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
7 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
8 4HHY ic50 = 1.92 nM 15R C33 H30 F N5 O4 c1ccc2c(c1....
9 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
10 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
11 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
12 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
14 6XVW - O3H C19 H21 N5 O S c1ccc2c(c1....
15 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
16 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
17 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
18 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
19 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
20 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
21 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
22 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
23 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
24 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
25 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
26 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
27 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
28 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
29 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
30 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
31 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
32 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
33 6NRG ic50 = 56 nM KYY C17 H12 F N5 O3 c1cc2c(c(o....
34 6NRJ ic50 = 36 nM KYJ C26 H20 N4 O4 c1ccc2c(c1....
35 6NRI ic50 = 27 nM KYM C25 H21 N5 O4 c1cc2c(c(c....
36 6NTU - GLC FRU n/a n/a
37 6NRF ic50 = 18 nM KYV C28 H25 N5 O4 c1ccc2c(c1....
38 6NRH ic50 = 55 nM KYP C25 H23 N5 O4 c1cc2c(c(o....
39 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
40 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
41 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
42 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
43 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
44 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
45 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
46 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FSU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FSU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FSU; Similar ligands found: 182
No: Ligand Similarity coefficient
1 R4E 0.9240
2 XG1 0.9199
3 C09 0.9184
4 6TJ 0.9177
5 NU3 0.9174
6 7PS 0.9139
7 78P 0.9134
8 D80 0.9133
9 BDI 0.9129
10 M1D 0.9092
11 ALR 0.9083
12 NIY 0.9075
13 AC2 0.9061
14 EYM 0.9047
15 L3L 0.9047
16 UN9 0.9035
17 ZEA 0.9027
18 H32 0.9021
19 PNX 0.9012
20 WA2 0.9007
21 3D3 0.9001
22 HBI 0.9001
23 5WS 0.9000
24 D87 0.8996
25 EYA 0.8985
26 Q5M 0.8985
27 7PJ 0.8983
28 2KU 0.8970
29 1BD 0.8961
30 NIP 0.8947
31 AGI 0.8945
32 X0T 0.8934
33 3Y7 0.8931
34 64F 0.8928
35 9E3 0.8911
36 MUX 0.8909
37 KMP 0.8901
38 KLV 0.8900
39 Z25 0.8896
40 57D 0.8896
41 NAR 0.8894
42 JPS 0.8893
43 XFE 0.8887
44 IKY 0.8886
45 1XF 0.8884
46 8Y7 0.8884
47 DL6 0.8882
48 IBM 0.8880
49 LLG 0.8877
50 O9Z 0.8876
51 B2E 0.8875
52 C9M 0.8868
53 2WU 0.8865
54 ZIP 0.8853
55 CWE 0.8852
56 S98 0.8848
57 FNT 0.8847
58 MH5 0.8846
59 5WT 0.8846
60 0HY 0.8846
61 GO8 0.8843
62 ZYV 0.8842
63 ELH 0.8834
64 M02 0.8831
65 NPA 0.8830
66 0J5 0.8830
67 0RY 0.8829
68 L07 0.8824
69 3JC 0.8822
70 ZYC 0.8820
71 4UO 0.8819
72 P83 0.8818
73 E7R 0.8814
74 697 0.8806
75 G6P 0.8805
76 UQ1 0.8804
77 MPP 0.8801
78 GVI 0.8800
79 ONZ 0.8794
80 OQR 0.8794
81 DY5 0.8793
82 3WL 0.8792
83 0J4 0.8791
84 HFT 0.8785
85 244 0.8785
86 GJW 0.8784
87 GI2 0.8783
88 DT7 0.8782
89 UN4 0.8782
90 CQW 0.8778
91 HVE 0.8778
92 RNP 0.8771
93 OAQ 0.8762
94 X8E 0.8759
95 1V1 0.8759
96 3WJ 0.8758
97 LU2 0.8755
98 M01 0.8750
99 64E 0.8745
100 W8G 0.8742
101 5YA 0.8732
102 SGW 0.8720
103 HWH 0.8720
104 GEN 0.8720
105 5XL 0.8716
106 0J2 0.8712
107 PE2 0.8712
108 HA6 0.8709
109 XY2 0.8707
110 68C 0.8706
111 YEX 0.8705
112 H35 0.8690
113 5JT 0.8684
114 FER 0.8684
115 F5C 0.8680
116 6BK 0.8677
117 L21 0.8676
118 8UY 0.8675
119 ZRL 0.8675
120 BC3 0.8672
121 CG 0.8671
122 AZC 0.8668
123 0HZ 0.8665
124 KU1 0.8664
125 CX4 0.8658
126 55D 0.8657
127 GNV 0.8656
128 BJ4 0.8654
129 ASE 0.8652
130 ITE 0.8651
131 A63 0.8649
132 DTE 0.8647
133 O82 0.8645
134 22T 0.8645
135 ML1 0.8645
136 CMG 0.8644
137 JTA 0.8644
138 M3W 0.8641
139 35K 0.8640
140 GA2 0.8639
141 CDJ 0.8636
142 PLP 0.8636
143 GI4 0.8635
144 SAK 0.8634
145 M9K 0.8631
146 QUE 0.8626
147 VT3 0.8626
148 EY2 0.8619
149 7A9 0.8616
150 4AB 0.8613
151 OSY 0.8611
152 Z17 0.8610
153 1Q4 0.8609
154 BHM 0.8607
155 BB4 0.8606
156 8M5 0.8606
157 H2B 0.8605
158 EMU 0.8603
159 JZR 0.8603
160 BHG 0.8603
161 NCV 0.8601
162 G30 0.8600
163 AV6 0.8596
164 GJK 0.8591
165 20D 0.8591
166 DFL 0.8588
167 2LW 0.8588
168 1FL 0.8584
169 A73 0.8583
170 RPB 0.8579
171 JYW 0.8572
172 DFV 0.8563
173 PMM 0.8562
174 B0K 0.8556
175 KCH 0.8555
176 JBB 0.8554
177 CTE 0.8549
178 IDD 0.8548
179 4HG 0.8548
180 B23 0.8545
181 6U5 0.8541
182 GI1 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KJD; Ligand: 78P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3kjd.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KJD; Ligand: 78P; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3kjd.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3ESS 18N 4.78261
2 6W65 T9D 16.9675
3 6W65 T9D 16.9675
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