SMILES: CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C\c1ccccc1
Formula: C41H46O17 | MW: 810.8020000000005
LogP: 0.36090000000000183 | TPSA: 238.72999999999996
HBA/HBD: 17/5 | RotB: 13
InChIKey: PCHWYSGBVKSPAM-HWYLHUSGSA-N
Recognized patterns
Click a named motif to highlight it in the 2D depiction or launch reverse search.
Bio motif
Functional group
Ring system
3D loads on demand to keep the page fast.
Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -0.334152 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_CLASH_COUNT | 28.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_FINAL_RANK | 13.325459 | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_IFP::A:ALA32 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PRO50 | 1 | - |
| DOCK_IFP::A:PRO88 | 1 | - |
| DOCK_IFP::A:THR54 | 1 | - |
| DOCK_IFP::A:TYR162 | 1 | - |
| DOCK_IFP::A:VAL156 | 1 | - |
| DOCK_IFP::A:VAL30 | 1 | - |
| DOCK_IFP::A:VAL31 | 1 | - |
| DOCK_IFP::A:VAL87 | 1 | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_INTRA_OUTLIER_SIDE | raw_high | - |
| DOCK_MAX_CLASH_OVERLAP | 0.744771 | - |
| DOCK_POSE_COUNT | 32 | - |
| DOCK_PRE_RANK | 8.700446 | - |
| DOCK_PRIMARY_POSE_ID | 3327 | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T03 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87 | - |
| DOCK_SCAFFOLD | O=C(C=Cc1ccccc1)OC1COC(OC2C3C=COC(OC4CCCCO4)C3C3OC23)CC1OC(=O)C=Cc1ccccc1 | - |
| DOCK_SCORE | -0.965184 | - |
| DOCK_SCORE_INTER | -19.380800 | - |
| DOCK_SCORE_INTER_KCAL | -4.629027 | - |
| DOCK_SCORE_INTER_NORM | -0.334152 | - |
| DOCK_SCORE_INTRA | 18.415600 | - |
| DOCK_SCORE_INTRA_KCAL | 4.398492 | - |
| DOCK_SCORE_INTRA_NORM | 0.317510 | - |
| DOCK_SCORE_KCAL | -0.230530 | - |
| DOCK_SCORE_NORM | -0.016641 | - |
| 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_T03_top1000.sdf | - |
| DOCK_SOURCE_FORMULA | C41H46O17 | - |
| DOCK_SOURCE_HBA | 17.000000 | - |
| DOCK_SOURCE_HBD | 5.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 58.000000 | - |
| DOCK_SOURCE_LOGP | 0.360900 | - |
| DOCK_SOURCE_MW | 810.802000 | - |
| DOCK_SOURCE_NAME | OHD_Leishmania_45 | - |
| DOCK_SOURCE_RINGS | 7.000000 | - |
| DOCK_SOURCE_TPSA | 238.730000 | - |
| DOCK_STRAIN_DELTA | 89.083550 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_TARGET | T03 | - |
| EXACT_MASS | 810.2735000120001 | Da |
| FORMULA | C41H46O17 | - |
| HBA | 17 | - |
| HBD | 5 | - |
| LOGP | 0.36090000000000183 | - |
| MOL_WEIGHT | 810.8020000000005 | g/mol |
| QED_SCORE | 0.07946401876518334 | - |
| ROTATABLE_BONDS | 13 | - |
| TPSA | 238.72999999999996 | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| T03 | T03 | dockmulti_91311c650f2e_T03 | 32 native pose available |
13.325459258586285 | -0.965184 | 16 | 0.80 | - | Best pose |
T03 — T03 32 poses · report dockmulti_91311c650f2e_T03
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | 13.325459258586285 | -0.334152 | -0.965184 | 3 | 18 | 16 | 0.80 | 0.29 | 0.20 | 0.20 | - | no | geometry warning; 28 clashes; 11 protein contact clashes; high raw intra; high strain Δ 89.1 | Open pose |
| 22 | 11.760943129336825 | -0.299245 | -17.339 | 2 | 17 | 14 | 0.70 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 63.6 | Open pose |
| 17 | 12.761484724464736 | -0.316773 | -1.59097 | 3 | 18 | 14 | 0.70 | 0.43 | 0.40 | 0.40 | - | yes | excluded; geometry warning; 27 clashes; 1 protein clash; high raw intra; high strain Δ 65.9 | Open pose |
| 23 | 59.98052726506786 | -0.421552 | -17.6506 | 5 | 19 | 12 | 0.60 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 22 clashes; 1 protein clash | Open pose |
| 29 | 60.31577280944552 | -0.299852 | 7.25978 | 3 | 20 | 17 | 0.85 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 27 clashes; 1 protein clash; high raw intra | Open pose |
| 26 | 60.59663818971363 | -0.360703 | -12.2414 | 6 | 17 | 12 | 0.60 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 19 clashes; 2 protein clashes | Open pose |
| 12 | 61.38609649517504 | -0.371002 | -20.1264 | 7 | 15 | 11 | 0.55 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 24 clashes; 2 protein clashes | Open pose |
| 13 | 61.414446497231125 | -0.426789 | -10.6427 | 7 | 15 | 11 | 0.55 | 0.29 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 22 clashes; 2 protein clashes | Open pose |
| 11 | 61.5324330228811 | -0.278412 | -11.1343 | 5 | 14 | 10 | 0.50 | 0.29 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 25 clashes; 2 protein clashes | Open pose |
| 16 | 61.78925105950437 | -0.317504 | -3.7643 | 6 | 20 | 16 | 0.80 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 23 clashes; 1 protein clash | Open pose |
| 8 | 61.96984000917183 | -0.32562 | -14.188 | 4 | 17 | 12 | 0.60 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 23 clashes; 2 protein clashes | Open pose |
| 10 | 62.14688715416227 | -0.392714 | -9.15959 | 3 | 20 | 18 | 0.90 | 0.29 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 20 clashes; 1 protein clash | Open pose |
| 14 | 62.35515867735744 | -0.450017 | -11.4909 | 4 | 21 | 18 | 0.90 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 26 clashes; 2 protein clashes | Open pose |
| 6 | 62.879331909694066 | -0.461952 | -23.5639 | 7 | 19 | 16 | 0.80 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 22 clashes; 3 protein clashes | Open pose |
| 28 | 62.88274725756217 | -0.46073 | -19.3201 | 5 | 23 | 18 | 0.90 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 20 clashes; 4 protein clashes | Open pose |
| 25 | 63.27097061699387 | -0.292962 | -24.042 | 4 | 20 | 17 | 0.85 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 25 clashes; 3 protein clashes | Open pose |
| 15 | 64.47132710717256 | -0.447251 | -8.82597 | 5 | 22 | 14 | 0.70 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 23 clashes; 3 protein clashes; high raw intra | Open pose |
| 4 | 64.71227221490146 | -0.369835 | 0.395208 | 7 | 16 | 10 | 0.50 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 21 clashes; 3 protein clashes; high raw intra | Open pose |
| 18 | 64.79573960870546 | -0.42929 | -26.9465 | 9 | 21 | 19 | 0.95 | 0.29 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 23 clashes; 3 protein clashes | Open pose |
| 31 | 65.19941468193234 | -0.35032 | -3.63977 | 8 | 16 | 11 | 0.55 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 24 clashes; 4 protein clashes | Open pose |
| 30 | 65.26401004694516 | -0.399606 | -5.96414 | 6 | 18 | 15 | 0.75 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 22 clashes; 3 protein clashes; high raw intra | Open pose |
| 3 | 65.50198510870831 | -0.404121 | 2.84679 | 8 | 21 | 17 | 0.85 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 21 clashes; 4 protein clashes; high raw intra | Open pose |
| 24 | 65.62007994550007 | -0.36325 | -1.63916 | 5 | 18 | 16 | 0.80 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 22 clashes; 4 protein clashes; high raw intra | Open pose |
| 20 | 65.80881951412888 | -0.313655 | -0.785003 | 3 | 22 | 18 | 0.90 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 24 clashes; 3 protein clashes; high raw intra | Open pose |
| 32 | 65.96630355466264 | -0.394604 | 0.962119 | 4 | 19 | 17 | 0.85 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 25 clashes; 4 protein clashes; high raw intra | Open pose |
| 27 | 66.40733352043566 | -0.403614 | -6.59538 | 5 | 21 | 18 | 0.90 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 25 clashes; 4 protein clashes; high raw intra | Open pose |
| 33 | 66.76375879464149 | -0.416966 | -9.15118 | 4 | 18 | 16 | 0.80 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 22 clashes; 6 protein clashes | Open pose |
| 5 | 67.4612805516657 | -0.498199 | -10.9711 | 10 | 21 | 18 | 0.90 | 0.14 | 0.20 | 0.20 | - | yes | excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high raw intra | Open pose |
| 34 | 68.79246416550914 | -0.509692 | -11.9263 | 7 | 22 | 18 | 0.90 | 0.29 | 0.20 | 0.20 | - | yes | excluded; hard geometry fail; 3 severe clashes; 2 protein clashes; high raw intra | Open pose |
| 7 | 69.33706874767066 | -0.368499 | -1.26329 | 4 | 24 | 19 | 0.95 | 0.00 | 0.00 | 0.00 | - | yes | excluded; hard geometry fail; 2 severe clashes; 5 protein clashes; high raw intra | Open pose |
| 21 | 70.02141138885924 | -0.352638 | -13.6495 | 6 | 20 | 16 | 0.80 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 23 clashes; 6 protein clashes | Open pose |
| 19 | 75.49517389022188 | -0.349628 | 0.291842 | 8 | 25 | 17 | 0.85 | 0.14 | 0.20 | 0.20 | - | yes | excluded; geometry warning; 24 clashes; 8 protein clashes; high raw intra | Open pose |
Heterocycles & Functional Groups
Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…
Loading drug matches…
Structural Profile Fingerprint
Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.
Loading…
ADMET Profile
Computed from structure using RDKit. Indicative only — not a substitute for experimental data.
Loading…
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.
Loading…
⚗ AI Structural Analysis
Expert medicinal chemistry analysis powered by Claude.
Click Run Analysis to generate an AI-powered structural decomposition.
Requires
Requires
ANTHROPIC_API_KEY environment variable.