SMILES: C[NH+](C)[C@]12C[C@@H](OC(=O)C[N@H+]3CC[C@@H](O)CC3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
Formula: C29H40N2O3+2 | MW: 464.65000000000015
LogP: 1.2024000000000028 | TPSA: 55.41
HBA/HBD: 3/3 | RotB: 6
InChIKey: PZDNXCCXVDVOLA-SVTWOBQPSA-P
Recognized patterns
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Ring system
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Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -0.561886 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_EXPERIMENT | T21 | - |
| DOCK_EXPERIMENT_ID | 19 | - |
| DOCK_FINAL_RANK | 5.155760 | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_IFP::A:ARG137 | 1 | - |
| DOCK_IFP::A:ARG141 | 1 | - |
| DOCK_IFP::A:ASN103 | 1 | - |
| DOCK_IFP::A:HIS102 | 1 | - |
| DOCK_IFP::A:HIS138 | 1 | - |
| DOCK_IFP::B:ARG113 | 1 | - |
| DOCK_IFP::B:CYS69 | 1 | - |
| DOCK_IFP::B:GLY70 | 1 | - |
| DOCK_IFP::B:GLY74 | 1 | - |
| DOCK_IFP::B:HIS11 | 1 | - |
| DOCK_IFP::B:ILE73 | 1 | - |
| DOCK_IFP::B:PRO12 | 1 | - |
| DOCK_IFP::B:SER43 | 1 | - |
| DOCK_IFP::B:SER71 | 1 | - |
| DOCK_IFP::B:TYR46 | 1 | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_MAX_CLASH_OVERLAP | 0.736772 | - |
| DOCK_POSE_COUNT | 24 | - |
| DOCK_PRE_RANK | 3.859737 | - |
| DOCK_PRIMARY_POSE_ID | 50497 | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T21 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46 | - |
| DOCK_SCAFFOLD | O=C(C[NH+]1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2 | - |
| DOCK_SCORE | -18.952200 | - |
| DOCK_SCORE_INTER | -19.104100 | - |
| DOCK_SCORE_INTER_KCAL | -4.562938 | - |
| DOCK_SCORE_INTER_NORM | -0.561886 | - |
| DOCK_SCORE_INTRA | 0.151892 | - |
| DOCK_SCORE_INTRA_KCAL | 0.036279 | - |
| DOCK_SCORE_INTRA_NORM | 0.004467 | - |
| DOCK_SCORE_KCAL | -4.526657 | - |
| DOCK_SCORE_NORM | -0.557419 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SOURCE_FILE | results_T21_top1000.sdf | - |
| DOCK_SOURCE_FORMULA | C29H40N2O3+2 | - |
| DOCK_SOURCE_HBA | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_LOGP | 1.202400 | - |
| DOCK_SOURCE_MW | 464.650000 | - |
| DOCK_SOURCE_NAME | OSA_Lib_77 | - |
| DOCK_SOURCE_RINGS | 6.000000 | - |
| DOCK_SOURCE_TPSA | 55.410000 | - |
| DOCK_STRAIN_DELTA | 33.600386 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_TARGET | T21 | - |
| EXACT_MASS | 464.30279598018 | Da |
| FORMULA | C29H40N2O3+2 | - |
| HBA | 3 | - |
| HBD | 3 | - |
| LOGP | 1.2024000000000028 | - |
| MOL_WEIGHT | 464.65000000000015 | g/mol |
| QED_SCORE | 0.563523896702613 | - |
| ROTATABLE_BONDS | 6 | - |
| TPSA | 55.41 | A^2 |
Samples
| Batch | Amount | Purity | State |
|---|
Containers
| Name | Location | QR |
|---|
Docking across targets
This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.
Open primary docking pose
Docking experiments
Reverse docking explorer
Protein structures
Docking IFP projection
| Target | Experiment | Report | Poses | Best rank | Best score | Native overlap | Native recall | RMSD | |
|---|---|---|---|---|---|---|---|---|---|
| T21 | T21 | dockmulti_91311c650f2e_T21 | 24 native pose available |
5.155759932624957 | -18.9522 | 13 | 0.93 | - | Best pose |
T21 — T21 24 poses · report dockmulti_91311c650f2e_T21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 641 | 5.155759932624957 | -0.561886 | -18.9522 | 6 | 15 | 13 | 0.93 | 0.33 | 0.44 | 0.50 | - | no | geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 33.6 | Open pose |
| 644 | 5.188717406390306 | -0.622669 | -18.2279 | 5 | 14 | 13 | 0.93 | 0.33 | 0.44 | 0.50 | - | no | geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 22.3 | Open pose |
| 635 | 5.2240782850378045 | -0.507779 | -17.3975 | 5 | 14 | 13 | 0.93 | 0.25 | 0.33 | 0.38 | - | no | geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 29.5 | Open pose |
| 627 | 5.305785536148127 | -0.632559 | -15.1813 | 5 | 15 | 13 | 0.93 | 0.33 | 0.44 | 0.50 | - | no | geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 35.9 | Open pose |
| 648 | 5.35522820597714 | -0.722149 | -22.6071 | 6 | 16 | 13 | 0.93 | 0.42 | 0.56 | 0.62 | - | no | geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 25.2 | Open pose |
| 650 | 5.467254379793452 | -0.754822 | -16.847 | 6 | 16 | 13 | 0.93 | 0.25 | 0.33 | 0.38 | - | no | geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 38.4 | Open pose |
| 632 | 54.30830246011065 | -0.667525 | -21.2071 | 5 | 15 | 13 | 0.93 | 0.33 | 0.44 | 0.50 | - | no | geometry warning; 16 clashes; 5 protein contact clashes | Open pose |
| 633 | 54.34475465722052 | -0.634496 | -21.9197 | 4 | 16 | 13 | 0.93 | 0.25 | 0.33 | 0.38 | - | no | geometry warning; 16 clashes; 5 protein contact clashes | Open pose |
| 643 | 54.60360714910651 | -0.592557 | -21.9466 | 5 | 16 | 13 | 0.93 | 0.33 | 0.44 | 0.50 | - | no | geometry warning; 15 clashes; 6 protein contact clashes | Open pose |
| 634 | 54.71924862856456 | -0.721094 | -25.083 | 6 | 17 | 13 | 0.93 | 0.33 | 0.44 | 0.62 | - | no | geometry warning; 13 clashes; 8 protein contact clashes | Open pose |
| 639 | 57.100971517305986 | -0.454628 | -11.36 | 6 | 18 | 14 | 1.00 | 0.25 | 0.33 | 0.38 | - | no | geometry warning; 17 clashes; 13 protein contact clashes | Open pose |
| 646 | 55.634377979978744 | -0.606554 | -16.3559 | 7 | 16 | 12 | 0.86 | 0.33 | 0.33 | 0.38 | - | yes | excluded; geometry warning; 14 clashes; 1 protein clash | Open pose |
| 629 | 55.719416062947886 | -0.570137 | -18.1354 | 6 | 16 | 12 | 0.86 | 0.33 | 0.44 | 0.50 | - | yes | excluded; geometry warning; 15 clashes; 1 protein clash | Open pose |
| 630 | 55.901154284625825 | -0.622166 | -20.3357 | 4 | 13 | 11 | 0.79 | 0.25 | 0.33 | 0.38 | - | yes | excluded; geometry warning; 16 clashes; 1 protein clash | Open pose |
| 631 | 56.089605708394345 | -0.615976 | -20.2251 | 4 | 16 | 13 | 0.93 | 0.25 | 0.33 | 0.38 | - | yes | excluded; geometry warning; 16 clashes; 1 protein clash | Open pose |
| 649 | 56.43144088094793 | -0.59071 | -19.3657 | 4 | 15 | 13 | 0.93 | 0.25 | 0.33 | 0.38 | - | yes | excluded; geometry warning; 13 clashes; 1 protein clash | Open pose |
| 647 | 56.55800298526074 | -0.605678 | -9.6155 | 6 | 14 | 13 | 0.93 | 0.33 | 0.33 | 0.38 | - | yes | excluded; geometry warning; 20 clashes; 1 protein clash | Open pose |
| 628 | 57.20590027652966 | -0.526097 | -16.632 | 3 | 15 | 13 | 0.93 | 0.17 | 0.22 | 0.25 | - | yes | excluded; geometry warning; 14 clashes; 2 protein clashes | Open pose |
| 645 | 57.27329529922105 | -0.584235 | -22.88 | 8 | 18 | 11 | 0.79 | 0.33 | 0.33 | 0.38 | - | yes | excluded; geometry warning; 15 clashes; 1 protein clash | Open pose |
| 640 | 57.914705562665205 | -0.457943 | -13.7109 | 4 | 13 | 11 | 0.79 | 0.33 | 0.44 | 0.50 | - | yes | excluded; geometry warning; 19 clashes; 2 protein clashes | Open pose |
| 642 | 58.04902304481992 | -0.597282 | -21.0377 | 2 | 15 | 12 | 0.86 | 0.17 | 0.22 | 0.25 | - | yes | excluded; geometry warning; 15 clashes; 3 protein clashes | Open pose |
| 636 | 58.091090339847405 | -0.508878 | -14.0925 | 5 | 14 | 12 | 0.86 | 0.33 | 0.33 | 0.50 | - | yes | excluded; geometry warning; 19 clashes; 2 protein clashes | Open pose |
| 638 | 58.99403930806376 | -0.580453 | -14.3336 | 7 | 10 | 9 | 0.64 | 0.33 | 0.33 | 0.50 | - | yes | excluded; geometry warning; 14 clashes; 3 protein clashes | Open pose |
| 637 | 59.233769241372286 | -0.529359 | -15.0318 | 5 | 11 | 10 | 0.71 | 0.33 | 0.44 | 0.62 | - | yes | excluded; geometry warning; 14 clashes; 3 protein clashes | Open pose |
Heterocycles & Functional Groups
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Structural Profile Fingerprint
Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.
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ADMET Profile
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3D Conformer
ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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