SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1
Formula: C22H16BrN3O3S | MW: 482.3590000000002
LogP: 5.224720000000002 | TPSA: 81.17999999999999
HBA/HBD: 6/1 | RotB: 5
InChIKey: PFWMKUCOKZAXMK-UHFFFAOYSA-N
Recognized patterns
Click a named motif to highlight it in the 2D depiction or launch reverse search.
Bio motif
Functional group
Ring system
Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -0.855225 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CONTACT_COUNT | 12.000000 | - |
| DOCK_EXPERIMENT | T04 | - |
| DOCK_EXPERIMENT_ID | 4 | - |
| DOCK_FINAL_RANK | 0.761820 | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:GLY225 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:TYR191 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::D:ARG287 | 1 | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_MAX_CLASH_OVERLAP | 0.654296 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_PRE_RANK | 0.723725 | - |
| DOCK_PRIMARY_POSE_ID | 2435 | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | selection_import_t04 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287 | - |
| DOCK_SCAFFOLD | O=C(COC(=O)c1cccnc1)Nc1ccc(-c2nc3ccccc3s2)cc1 | - |
| DOCK_SCORE | -15.723700 | - |
| DOCK_SCORE_INTER | -25.656800 | - |
| DOCK_SCORE_INTER_KCAL | -6.128024 | - |
| DOCK_SCORE_INTER_NORM | -0.855225 | - |
| DOCK_SCORE_INTRA | 9.933060 | - |
| DOCK_SCORE_INTRA_KCAL | 2.372472 | - |
| DOCK_SCORE_INTRA_NORM | 0.331102 | - |
| DOCK_SCORE_KCAL | -3.755543 | - |
| DOCK_SCORE_NORM | -0.524123 | - |
| 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 | T04_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C22H16BrN3O3S | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBD | 1.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_LOGP | 5.224720 | - |
| DOCK_SOURCE_MW | 482.359000 | - |
| DOCK_SOURCE_NAME | Z18390219 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_TPSA | 81.180000 | - |
| DOCK_STRAIN_DELTA | 28.508309 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T04 | - |
| EXACT_MASS | 481.00957447200005 | Da |
| FORMULA | C22H16BrN3O3S | - |
| HBA | 6 | - |
| HBD | 1 | - |
| LOGP | 5.224720000000002 | - |
| MOL_WEIGHT | 482.3590000000002 | g/mol |
| QED_SCORE | 0.39454532342282844 | - |
| ROTATABLE_BONDS | 5 | - |
| TPSA | 81.17999999999999 | A^2 |
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 | |
|---|---|---|---|---|---|---|---|---|---|
| T04 | T04 | selection_import_t04 | 1 native pose available |
0.7618197113284112 | -15.7237 | 12 | 0.63 | - | Best pose |
T04 — T04 1 poses · report selection_import_t04
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 402 | 0.7618197113284112 | -0.855225 | -15.7237 | 1 | 12 | 12 | 0.63 | 0.17 | 0.20 | 0.20 | - | no | geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 28.5 | Open pose |
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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
Computed from structure using RDKit. Indicative only — not a substitute for experimental data.
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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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