SMILES: NC1=N[C@@H](S)[C@@H](N)C(=O)/C1=N\C(=O)c1ccccc1
Formula: C12H12N4O2S | MW: 276.321
LogP: -0.20909999999999995 | TPSA: 110.89999999999999
HBA/HBD: 6/3 | RotB: 1
InChIKey: BBPUPKWVMVSUAZ-KMLWQIDDSA-N
Recognized patterns
Click a named motif to highlight it in the 2D depiction or launch reverse search.
Bio motif
Functional group
Ring system
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Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -1.301090 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_CLASH_COUNT | 9.000000 | - |
| DOCK_CONTACT_COUNT | 11.000000 | - |
| DOCK_EXPERIMENT | T04 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_FINAL_RANK | 3.499217 | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:ASP181 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:MET233 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:VAL230 | 1 | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_INTRA_OUTLIER_SIDE | low | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611180 | - |
| DOCK_POSE_COUNT | 24 | - |
| DOCK_PRE_RANK | 3.043570 | - |
| DOCK_PRIMARY_POSE_ID | 7169 | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | dockmulti_91311c650f2e_T04 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230 | - |
| DOCK_SCAFFOLD | O=C1CCN=CC1=NC(=O)c1ccccc1 | - |
| DOCK_SCORE | -36.838600 | - |
| DOCK_SCORE_INTER | -24.720800 | - |
| DOCK_SCORE_INTER_KCAL | -5.904464 | - |
| DOCK_SCORE_INTER_NORM | -1.301090 | - |
| DOCK_SCORE_INTRA | -12.117800 | - |
| DOCK_SCORE_INTRA_KCAL | -2.894288 | - |
| DOCK_SCORE_INTRA_NORM | -0.637780 | - |
| DOCK_SCORE_KCAL | -8.798752 | - |
| DOCK_SCORE_NORM | -1.938870 | - |
| 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_T04_top1000.sdf | - |
| DOCK_SOURCE_FORMULA | C12H12N4O2S | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 19.000000 | - |
| DOCK_SOURCE_LOGP | -0.209100 | - |
| DOCK_SOURCE_MW | 276.321000 | - |
| DOCK_SOURCE_NAME | NMT-TY0180 | - |
| DOCK_SOURCE_RINGS | 2.000000 | - |
| DOCK_SOURCE_TPSA | 110.900000 | - |
| DOCK_STRAIN_DELTA | 19.594118 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_TARGET | T04 | - |
| EXACT_MASS | 276.068096624 | Da |
| FORMULA | C12H12N4O2S | - |
| HBA | 6 | - |
| HBD | 3 | - |
| LOGP | -0.20909999999999995 | - |
| MOL_WEIGHT | 276.321 | g/mol |
| QED_SCORE | 0.6161896864215423 | - |
| ROTATABLE_BONDS | 1 | - |
| TPSA | 110.89999999999999 | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| T04 | T04 | dockmulti_91311c650f2e_T04 | 24 native pose available |
3.499217272763817 | -36.8386 | 11 | 0.58 | - | Best pose |
T04 — T04 24 poses · report dockmulti_91311c650f2e_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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 582 | 3.499217272763817 | -1.30109 | -36.8386 | 6 | 11 | 11 | 0.58 | 0.67 | 0.60 | 0.60 | - | no | geometry warning; 9 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 19.6 | Open pose |
| 562 | 3.6187481355843296 | -1.34079 | -40.2599 | 6 | 10 | 10 | 0.53 | 0.67 | 0.60 | 0.60 | - | no | geometry warning; 8 clashes; 7 protein contact clashes; very favorable intra outlier; high strain Δ 23.6 | Open pose |
| 578 | 4.5208806570532 | -1.59846 | -42.0399 | 5 | 9 | 9 | 0.47 | 0.33 | 0.40 | 0.60 | - | no | geometry warning; 10 clashes; 10 protein contact clashes; very favorable intra outlier; high strain Δ 23.3 | Open pose |
| 570 | 5.209444608553848 | -1.45307 | -41.8283 | 6 | 10 | 10 | 0.53 | 0.33 | 0.40 | 0.60 | - | no | geometry warning; 9 clashes; 12 protein contact clashes; very favorable intra outlier; high strain Δ 22.3 | Open pose |
| 574 | 5.494287795351761 | -1.19846 | -34.3917 | 3 | 10 | 10 | 0.53 | 0.33 | 0.40 | 0.40 | - | no | geometry warning; 11 clashes; 12 protein contact clashes; very favorable intra outlier; high strain Δ 21.7 | Open pose |
| 576 | 7.10237483110608 | -0.49952 | -23.4625 | 6 | 13 | 12 | 0.63 | 0.50 | 0.40 | 0.60 | - | no | geometry warning; 11 clashes; 16 protein contact clashes; very favorable intra outlier; moderate strain Δ 15.7 | Open pose |
| 580 | 57.313683031445834 | -1.03805 | -35.4741 | 6 | 12 | 11 | 0.58 | 0.33 | 0.40 | 0.60 | - | no | geometry warning; 11 clashes; 19 protein contact clashes; very favorable intra outlier | Open pose |
| 564 | 5.683316417253755 | -0.86167 | -33.5312 | 2 | 11 | 11 | 0.58 | 0.00 | 0.00 | 0.00 | - | yes | excluded; hard geometry fail; 1 severe clash; 1 protein clash; very favorable intra outlier; high strain Δ 20.5 | Open pose |
| 569 | 6.688437061075931 | -0.743094 | -27.3628 | 1 | 11 | 11 | 0.58 | 0.00 | 0.00 | 0.20 | - | yes | excluded; hard geometry fail; 1 severe clash; 1 protein clash; very favorable intra outlier; high strain Δ 25.4 | Open pose |
| 584 | 7.470859734600507 | -1.01745 | -32.0466 | 7 | 12 | 11 | 0.58 | 0.50 | 0.60 | 0.60 | - | yes | excluded; geometry warning; 9 clashes; 1 protein clash; very favorable intra outlier; moderate strain Δ 17.0 | Open pose |
| 563 | 7.597906003760038 | -0.936069 | -26.9598 | 9 | 9 | 9 | 0.47 | 0.67 | 0.60 | 0.80 | - | yes | excluded; hard geometry fail; 1 severe clash; 1 protein clash; very favorable intra outlier; high strain Δ 30.4 | Open pose |
| 583 | 7.71554455855693 | -1.04816 | -29.2323 | 9 | 9 | 9 | 0.47 | 0.67 | 0.60 | 0.80 | - | yes | excluded; hard geometry fail; 1 severe clash; 1 protein clash; very favorable intra outlier; high strain Δ 29.2 | Open pose |
| 568 | 7.8494213242796524 | -0.88423 | -32.0146 | 2 | 11 | 11 | 0.58 | 0.00 | 0.00 | 0.00 | - | yes | excluded; hard geometry fail; 1 severe clash; 2 protein clashes; very favorable intra outlier; high strain Δ 21.4 | Open pose |
| 577 | 55.44856952842226 | -0.737756 | -26.3696 | 1 | 11 | 11 | 0.58 | 0.00 | 0.00 | 0.20 | - | yes | excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; very favorable intra outlier | Open pose |
| 581 | 55.82706248093621 | -0.957868 | -10.4022 | 8 | 11 | 11 | 0.58 | 0.50 | 0.40 | 0.60 | - | yes | excluded; geometry warning; 7 clashes; 1 protein clash | Open pose |
| 565 | 57.12469603240336 | -1.01851 | -28.9888 | 7 | 10 | 10 | 0.53 | 0.33 | 0.40 | 0.40 | - | yes | excluded; hard geometry fail; 1 severe clash; 1 protein clash; very favorable intra outlier | Open pose |
| 579 | 57.35827406946044 | -1.20655 | -31.9233 | 8 | 9 | 9 | 0.47 | 0.50 | 0.40 | 0.60 | - | yes | excluded; hard geometry fail; 1 severe clash; 2 protein clashes; very favorable intra outlier | Open pose |
| 567 | 58.30396694034117 | -0.848766 | -27.2641 | 8 | 9 | 9 | 0.47 | 0.50 | 0.40 | 0.60 | - | yes | excluded; hard geometry fail; 1 severe clash; 2 protein clashes; very favorable intra outlier | Open pose |
| 572 | 58.527859333387774 | -1.05053 | -28.9048 | 6 | 10 | 10 | 0.53 | 0.50 | 0.60 | 0.80 | - | yes | excluded; hard geometry fail; 1 severe clash; 2 protein clashes; very favorable intra outlier | Open pose |
| 575 | 58.81464145758146 | -0.837151 | -27.0263 | 6 | 13 | 13 | 0.68 | 0.33 | 0.40 | 0.40 | - | yes | excluded; geometry warning; 10 clashes; 1 protein clash; very favorable intra outlier | Open pose |
| 571 | 58.81822193260073 | -1.13201 | -32.3157 | 8 | 9 | 9 | 0.47 | 0.50 | 0.40 | 0.60 | - | yes | excluded; geometry warning; 11 clashes; 1 protein clash; very favorable intra outlier | Open pose |
| 566 | 59.028973574358915 | -0.671315 | -27.8576 | 0 | 11 | 11 | 0.58 | 0.00 | 0.00 | 0.00 | - | yes | excluded; geometry warning; 11 clashes; 3 protein clashes; very favorable intra outlier | Open pose |
| 585 | 60.22855226760838 | -0.895668 | -29.5255 | 7 | 10 | 10 | 0.53 | 0.50 | 0.40 | 0.60 | - | yes | excluded; hard geometry fail; 1 severe clash; 3 protein clashes; very favorable intra outlier | Open pose |
| 573 | 60.428095187948756 | -0.886832 | -24.3607 | 9 | 9 | 9 | 0.47 | 0.50 | 0.40 | 0.60 | - | yes | excluded; hard geometry fail; 1 severe clash; 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.
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