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Receptor
PDB id Resolution Class Description Source Keywords
2W3L 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF CHIMAERIC BCL2-XL AND PHENYL TETRAHYDROISOQUINOLINE AMIDE COMPLEX HOMO SAPIENS APOPTOSIS
Ref.: TETRAHYDROISOQUINOLINE AMIDE SUBSTITUTED PHENYL PYR SELECTIVE BCL-2 INHIBITORS. BIOORG.MED.CHEM.LETT. V. 19 230 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DRO A:1166;
B:1164;
Valid;
Valid;
none;
none;
submit data
576.087 C34 H30 Cl N5 O2 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W3L 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF CHIMAERIC BCL2-XL AND PHENYL TETRAHYDROISOQUINOLINE AMIDE COMPLEX HOMO SAPIENS APOPTOSIS
Ref.: TETRAHYDROISOQUINOLINE AMIDE SUBSTITUTED PHENYL PYR SELECTIVE BCL-2 INHIBITORS. BIOORG.MED.CHEM.LETT. V. 19 230 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3WIZ ic50 = 0.0044 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
2 2YXJ ic50 = 9 nM N3C C42 H45 Cl N6 O5 S2 CN(C)CC[C@....
3 4EHR ic50 = 0.013 uM 0Q5 C36 H44 N4 O5 S Si CCCCc1c(c(....
4 3ZLN Kd = 3.4 nM H0Y C23 H18 N4 O2 S c1ccc2c(c1....
5 3SPF Ki = 138 uM B50 C29 H37 Cl N4 O3 CN1CCN(CC1....
6 3ZK6 Kd = 0.46 uM H1I C31 H30 N4 O4 S2 C/C(=NNc1n....
7 3QKD ic50 = 3 nM HI0 C43 H45 Cl N8 O4 S2 CN(C)CC[C@....
8 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
9 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
10 4C52 ic50 = 22 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
11 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
12 4C5D ic50 = 13 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
13 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
14 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
15 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
16 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
17 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
18 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
19 6GL8 Ki = 0.0000000017 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3WIZ ic50 = 0.0044 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
2 2YXJ ic50 = 9 nM N3C C42 H45 Cl N6 O5 S2 CN(C)CC[C@....
3 4EHR ic50 = 0.013 uM 0Q5 C36 H44 N4 O5 S Si CCCCc1c(c(....
4 3ZLN Kd = 3.4 nM H0Y C23 H18 N4 O2 S c1ccc2c(c1....
5 3SPF Ki = 138 uM B50 C29 H37 Cl N4 O3 CN1CCN(CC1....
6 3ZK6 Kd = 0.46 uM H1I C31 H30 N4 O4 S2 C/C(=NNc1n....
7 3QKD ic50 = 3 nM HI0 C43 H45 Cl N8 O4 S2 CN(C)CC[C@....
8 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
9 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
10 4C52 ic50 = 22 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
11 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
12 4C5D ic50 = 13 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
13 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
14 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
15 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
16 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
17 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
18 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
19 6GL8 Ki = 0.0000000017 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DRO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DRO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W3L; Ligand: DRO; Similar sites found with APoc: 139
This union binding pocket(no: 1) in the query (biounit: 2w3l.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3IIS PID None
2 1FK5 OLA None
3 2QTR NXX None
4 5IXH OTP None
5 4MG7 27H None
6 4O4Z N2O None
7 1EWF PC1 1.38889
8 6AD9 KK4 2.08333
9 2PRG BRL 2.08333
10 3AQT RCO 2.08333
11 3P9T TCL 2.77778
12 1E2K TMC 2.77778
13 5JE0 SAH 2.77778
14 5JE0 AZ8 2.77778
15 2UXI G50 2.77778
16 2AIB ERG 3.06122
17 5K7K 6RJ 3.47222
18 5MW4 5JU 3.47222
19 1ZOA 140 3.47222
20 4OIV XX9 3.47222
21 6D1U MAL 3.47222
22 4TSM MTT 3.47222
23 3NY4 SMX 3.47222
24 5C1M 4VO 3.47222
25 3SHR CMP 3.47222
26 4E2J MOF 4.16667
27 5UWA 8ND 4.16667
28 3GN8 DEX 4.16667
29 6ARJ BW4 4.16667
30 6ARJ SAH 4.16667
31 5B0W 22B 4.16667
32 2VGQ MTT 4.16667
33 4IRL MTT 4.16667
34 4QVH MAL 4.16667
35 3ZS7 ATP 4.16667
36 5CSD ACD 4.16667
37 3OLL EST 4.16667
38 2X3F APC 4.16667
39 1M2Z DEX 4.16667
40 5KOR GDP 4.16667
41 1Q7E MET 4.16667
42 3DM0 GLC GLC 4.16667
43 3HX3 RET 4.16667
44 3WYJ H78 4.86111
45 1BGQ RDC 4.86111
46 5UC4 83S 4.86111
47 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 4.86111
48 5CFV MAL 4.86111
49 4IFP MAL 4.86111
50 3ECN IBM 4.86111
51 4XRZ SI6 4.86111
52 2GBB CIT 4.86111
53 3G58 988 4.86111
54 5EPO TUD 4.86111
55 3VVY ET 4.86111
56 4LSJ LSJ 5.55556
57 4P6X HCY 5.55556
58 5H7N MTT 5.55556
59 1F3L SAH 5.55556
60 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 5.55556
61 5N87 N66 5.55556
62 1QD1 FON 5.55556
63 5B4B LP5 5.55556
64 2XSU PIE 5.55556
65 4EO3 FMN 5.55556
66 5KBF CMP 5.55556
67 3D78 NBB 5.88235
68 5LWY OLB 5.88235
69 3COW 52H 6.25
70 5XWV 8H6 6.25
71 2D3M COA 6.25
72 5K53 STE 6.25
73 4H07 IPH 6.25
74 2O7B HC4 6.25
75 1EE0 CAA 6.25
76 4OMJ 2TX 6.94444
77 5AZA MAL 6.94444
78 1GZF NAD 6.94444
79 1HYH NAD 7.63889
80 3DTU DXC 7.63889
81 5JO1 6LM 7.63889
82 1O5R FR9 7.63889
83 3RET PYR 7.92079
84 3RET SAL 7.92079
85 5F1R 42O 8.33333
86 3JYR ACR 8.33333
87 3O3U MLR 8.33333
88 3HST MLR 8.33333
89 5HZ7 MLR 8.33333
90 5TTD MLR 8.33333
91 4XR8 MAL 8.33333
92 1Y4C GLC GLC 8.33333
93 4KYD MAL 8.33333
94 4KYC MAL 8.33333
95 4YS9 MAL 8.33333
96 5II5 MAL 8.33333
97 5BJZ MAL 8.33333
98 5IQZ MAL 8.33333
99 2BJU IH4 8.33333
100 4IKM MAL 8.33333
101 3DCM SAM 9.02778
102 4CQ5 TCA 9.02778
103 5X80 SAL 9.02778
104 1TO9 HMH 9.72222
105 1RM6 PCD 9.72222
106 3C4M MAL 9.72222
107 5W8Q BU4 10.4167
108 5EK3 5PK 11.1111
109 5C9J STE 11.1111
110 4V24 GYR 11.1111
111 4URL XAM 11.8056
112 5ECP JAA 11.8056
113 5ECP ATP 11.8056
114 5ECP MET 11.8056
115 5AE9 OKO 11.8056
116 1O6U PLM 13.1944
117 2RHQ GAX 13.8889
118 4INQ PIF 13.8889
119 3SCM LGN 14.1414
120 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 14.1414
121 4URN NOV 15.2778
122 1QV1 CZH 15.2778
123 5BV6 35G 15.9722
124 3HRD MCN 17.3611
125 2A06 SMA 19.2308
126 1XVB BHL 19.4444
127 5ZCO TGL 19.4444
128 2DYR PGV 19.4444
129 5Z84 TGL 19.4444
130 5X3R 7Y3 20.1389
131 4B1V LAB 20.8333
132 3SJH LAR 20.8333
133 5Y72 DST 22.2222
134 5X8Q 82R 27.7778
135 5IF4 6AK 40.9722
136 5LOF 70R 40.9722
137 6FS0 E4W 40.9722
138 5LOF MAL 40.9722
139 4POJ 2VP 46.1538
Pocket No.: 2; Query (leader) PDB : 2W3L; Ligand: DRO; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 2w3l.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2EVL GAL SPH EIC 2.77778
2 5WX3 COA 4.16667
3 4KBS PX2 4.86111
4 1OQC FAD 6.4
5 2BJK NAD 6.94444
6 6IIU A8X 16.6667
7 2DYR TGL 19.4444
8 2DYS TGL 19.4444
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