FAIRMol

Z56891526

ID 1546

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (80)
2D structure

SMILES: C/N=c1/scc(C)n1/N=C/c1ccc(O)c(O)c1O

Formula: C12H13N3O3S | MW: 279.321

LogP: 1.3875199999999999 | TPSA: 90.34

HBA/HBD: 6/3 | RotB: 2

InChIKey: HXZOSAQONOPWMH-AQIAURAPSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.446940-
DOCK_BASE_INTER_RANK-1.020120-
DOCK_BASE_INTER_RANK-1.246900-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.633826-
DOCK_FINAL_RANK2.544414-
DOCK_FINAL_RANK2.441119-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.599947-
DOCK_MAX_CLASH_OVERLAP0.599978-
DOCK_MAX_CLASH_OVERLAP0.612636-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK0.796533-
DOCK_PRE_RANK1.938277-
DOCK_PRE_RANK1.791522-
DOCK_PRIMARY_POSE_ID14679-
DOCK_PRIMARY_POSE_ID19983-
DOCK_PRIMARY_POSE_ID52340-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDN=c1sccn1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1sccn1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1sccn1N=Cc1ccccc1-
DOCK_SCORE-24.108400-
DOCK_SCORE-16.926000-
DOCK_SCORE-21.508100-
DOCK_SCORE_INTER-27.491900-
DOCK_SCORE_INTER-19.382200-
DOCK_SCORE_INTER-23.691100-
DOCK_SCORE_INTER_KCAL-6.566330-
DOCK_SCORE_INTER_KCAL-4.629361-
DOCK_SCORE_INTER_KCAL-5.658524-
DOCK_SCORE_INTER_NORM-1.446940-
DOCK_SCORE_INTER_NORM-1.020120-
DOCK_SCORE_INTER_NORM-1.246900-
DOCK_SCORE_INTRA3.383450-
DOCK_SCORE_INTRA2.456240-
DOCK_SCORE_INTRA2.182980-
DOCK_SCORE_INTRA_KCAL0.808123-
DOCK_SCORE_INTRA_KCAL0.586663-
DOCK_SCORE_INTRA_KCAL0.521396-
DOCK_SCORE_INTRA_NORM0.178076-
DOCK_SCORE_INTRA_NORM0.129276-
DOCK_SCORE_INTRA_NORM0.114894-
DOCK_SCORE_KCAL-5.758195-
DOCK_SCORE_KCAL-4.042707-
DOCK_SCORE_KCAL-5.137124-
DOCK_SCORE_NORM-1.268860-
DOCK_SCORE_NORM-0.890840-
DOCK_SCORE_NORM-1.132010-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC12H13N3O3S-
DOCK_SOURCE_FORMULAC12H13N3O3S-
DOCK_SOURCE_FORMULAC12H13N3O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP1.387520-
DOCK_SOURCE_LOGP1.387520-
DOCK_SOURCE_LOGP1.387520-
DOCK_SOURCE_MW279.321000-
DOCK_SOURCE_MW279.321000-
DOCK_SOURCE_MW279.321000-
DOCK_SOURCE_NAMEZ56891526-
DOCK_SOURCE_NAMEZ56891526-
DOCK_SOURCE_NAMEZ56891526-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA90.340000-
DOCK_SOURCE_TPSA90.340000-
DOCK_SOURCE_TPSA90.340000-
DOCK_STRAIN_DELTA25.954876-
DOCK_STRAIN_DELTA22.102282-
DOCK_STRAIN_DELTA22.826619-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT21-
EXACT_MASS279.067762276Da
FORMULAC12H13N3O3S-
HBA6-
HBD3-
LOGP1.3875199999999999-
MOL_WEIGHT279.321g/mol
QED_SCORE0.5728414166281497-
ROTATABLE_BONDS2-
TPSA90.34A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 dockmulti_91311c650f2e_T08 32
native pose available
 1.6338257206599271 -24.1084 13 0.68 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 32
native pose available
 2.4411190113232117 -21.5081 14 1.00 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 16
native pose available
 2.5444136503102044 -16.926 12 0.71 - Best pose
T08 — T08 32 poses · report dockmulti_91311c650f2e_T08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1826 1.6338257206599271 -1.44694 -24.1084 11 15 13 0.68 0.67 0.60 0.60 - no geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 26.0 Open pose
1814 2.4040985732318854 -1.53707 -26.5518 9 14 14 0.74 0.67 0.60 0.60 - no geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 28.3 Open pose
1830 2.4599215084984736 -1.46733 -26.1552 9 14 14 0.74 0.67 0.60 0.60 - no geometry warning; 3 clashes; 7 protein contact clashes; high strain Δ 25.3 Open pose
1818 2.644592991694361 -1.55628 -26.9742 8 13 13 0.68 0.67 0.60 0.60 - no geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 26.2 Open pose
1829 2.925660060468548 -1.36546 -22.7563 8 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 25.1 Open pose
1806 3.4389863694839935 -1.71737 -28.7741 9 13 13 0.68 0.67 0.60 0.60 - no geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 39.5 Open pose
1834 2.4936315947587224 -1.48837 -25.8493 10 15 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
1822 3.650886830419504 -1.66808 -28.3266 11 15 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 22.7 Open pose
1832 3.840367313511407 -1.36272 -28.0325 9 13 11 0.58 0.33 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 29.8 Open pose
1812 3.9012780495169554 -1.63443 -30.9006 9 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 30.1 Open pose
1813 4.199654441003219 -1.46509 -27.5643 12 14 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 22.5 Open pose
1805 4.29862631596648 -1.62346 -25.6934 8 15 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.6 Open pose
1828 4.348125395005447 -1.39177 -27.3201 9 13 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 22.8 Open pose
1821 4.4005421488845435 -1.59552 -27.9541 13 13 11 0.58 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 27.5 Open pose
1820 4.487697792420137 -1.50869 -30.158 10 13 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 34.2 Open pose
1833 4.636772097828292 -1.59781 -26.9034 11 12 10 0.53 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 23.9 Open pose
1819 4.681058292287696 -1.558 -27.8149 10 13 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 40.4 Open pose
1824 4.811942470718346 -1.44479 -29.1503 10 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 22.1 Open pose
1810 4.863614347716084 -1.70076 -27.8002 10 14 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 31.3 Open pose
1808 5.239552683830475 -1.64509 -31.8122 10 16 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.8 Open pose
1827 5.282182995974991 -1.54841 -28.0608 12 15 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 29.0 Open pose
1836 6.004535050232771 -1.53402 -29.5133 10 12 12 0.63 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 32.6 Open pose
1809 6.217017182585935 -1.74978 -29.8811 11 13 11 0.58 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 32.1 Open pose
1815 6.372605499727514 -1.54435 -28.5201 12 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 37.9 Open pose
1831 53.11597913939359 -1.35438 -26.6138 9 12 12 0.63 0.33 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash Open pose
1817 54.33721197696267 -1.38591 -26.139 7 10 8 0.42 0.50 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1823 54.44744003134162 -1.68504 -30.4024 12 13 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1825 54.660939384509376 -1.46375 -26.9475 12 13 11 0.58 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 2 protein clashes Open pose
1816 55.08856597622754 -1.45285 -27.7227 10 15 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1811 56.63894126204683 -1.76246 -30.9977 11 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1807 56.69493732794951 -1.75304 -32.3801 11 15 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1835 56.84864420312414 -1.57754 -29.121 13 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
T21 — T21 32 poses · report dockmulti_91311c650f2e_T21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2484 2.4411190113232117 -1.2469 -21.5081 6 17 14 1.00 0.33 0.44 0.62 - no geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 22.8 Open pose
2498 2.781243439287077 -1.05026 -19.1884 6 15 13 0.93 0.42 0.56 0.62 - no geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 27.4 Open pose
2491 3.104831113314565 -1.06893 -22.3907 10 15 10 0.71 0.33 0.44 0.50 - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 22.7 Open pose
2503 3.4187050218963444 -1.13629 -20.1403 8 16 13 0.93 0.33 0.44 0.50 - no geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 32.8 Open pose
2479 3.6873784968768417 -1.30693 -21.2762 6 16 13 0.93 0.33 0.44 0.62 - no geometry warning; 4 clashes; 7 protein contact clashes; high strain Δ 40.2 Open pose
2488 3.8939851928751805 -1.272 -20.4158 9 15 10 0.71 0.33 0.44 0.50 - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 31.7 Open pose
2507 4.3303166888724665 -1.09084 -18.1139 9 15 10 0.71 0.25 0.33 0.50 - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 37.8 Open pose
2493 6.118939793607686 -1.09407 -21.0944 10 15 13 0.93 0.33 0.44 0.62 - no geometry warning; 6 clashes; 13 protein contact clashes; high strain Δ 42.6 Open pose
2509 3.6451754433033607 -1.0578 -20.5844 8 13 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 16.1 Open pose
2487 4.439148527259859 -1.11922 -21.0122 11 15 10 0.71 0.33 0.44 0.50 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.4 Open pose
2483 4.446993107506323 -1.15533 -18.4926 6 16 13 0.93 0.33 0.44 0.62 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 23.5 Open pose
2485 4.449271086907853 -1.13542 -22.946 9 18 14 1.00 0.33 0.44 0.50 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 20.9 Open pose
2494 4.485535808547168 -1.10659 -22.4888 8 10 7 0.50 0.25 0.22 0.25 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 38.1 Open pose
2497 4.58171467560539 -1.1582 -16.7362 7 14 12 0.86 0.25 0.22 0.25 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 22.7 Open pose
2499 4.894142287073836 -1.28792 -21.586 6 16 13 0.93 0.33 0.44 0.62 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.8 Open pose
2504 4.909398009246079 -1.21511 -20.5023 6 16 13 0.93 0.33 0.44 0.62 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 38.0 Open pose
2508 5.243896636261166 -1.13856 -17.8465 10 17 12 0.86 0.33 0.44 0.50 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.4 Open pose
2495 5.538272117520985 -1.19922 -19.5043 6 16 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.3 Open pose
2500 5.732214679294359 -1.34099 -23.6548 9 17 14 1.00 0.50 0.67 0.88 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 20.4 Open pose
2480 5.795707858446154 -1.3156 -18.0801 9 15 10 0.71 0.33 0.44 0.50 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 38.4 Open pose
2501 6.143660635882089 -1.14171 -15.7455 10 16 14 1.00 0.50 0.67 0.75 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 25.1 Open pose
2489 10.085718759165283 -1.21446 -17.9866 11 15 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 3 clashes; 3 protein clashes; high strain Δ 28.9 Open pose
2505 11.274552831849684 -1.14767 -20.7081 6 17 14 1.00 0.25 0.22 0.25 - yes excluded; geometry warning; 4 clashes; 5 protein clashes; high strain Δ 34.5 Open pose
2481 11.608604414265066 -1.12215 -19.0093 6 17 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 3 clashes; 5 protein clashes; high strain Δ 37.5 Open pose
2492 53.93729071521825 -1.32324 -17.8279 9 15 10 0.71 0.42 0.56 0.62 - yes excluded; geometry warning; 4 clashes; 1 protein clash Open pose
2510 54.850008588995536 -1.02505 -21.2557 8 18 14 1.00 0.25 0.33 0.50 - yes excluded; geometry warning; 5 clashes; 1 protein clash Open pose
2496 55.13215235053722 -1.1734 -21.321 10 17 14 1.00 0.50 0.67 0.88 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
2486 60.94390839393162 -1.07935 -16.5917 9 16 13 0.93 0.42 0.33 0.38 - yes excluded; geometry warning; 3 clashes; 5 protein clashes Open pose
2502 61.250675372461586 -1.01893 -16.4176 9 16 13 0.93 0.42 0.33 0.38 - yes excluded; geometry warning; 3 clashes; 5 protein clashes Open pose
2482 61.889028902307224 -1.24057 -21.4548 10 16 14 1.00 0.50 0.44 0.38 - yes excluded; geometry warning; 3 clashes; 6 protein clashes Open pose
2506 61.9546531436257 -1.20785 -22.5468 8 17 14 1.00 0.42 0.44 0.38 - yes excluded; geometry warning; 3 clashes; 6 protein clashes Open pose
2490 62.30350968308085 -1.26402 -22.977 11 17 14 1.00 0.50 0.44 0.50 - yes excluded; geometry warning; 4 clashes; 6 protein clashes Open pose
T10 — T10 16 poses · report dockmulti_91311c650f2e_T10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2177 2.5444136503102044 -1.02012 -16.926 8 13 12 0.71 0.46 0.55 0.55 - no geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 22.1 Open pose
2181 2.56053840454666 -0.956662 -16.8315 8 11 11 0.65 0.23 0.18 0.27 - no geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 21.2 Open pose
2175 3.7246417988990754 -0.656938 -15.1192 10 5 4 0.24 0.23 0.27 0.36 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 20.6 Open pose
2168 5.1163474078054865 -1.22821 -18.6273 10 14 13 0.76 0.46 0.45 0.55 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 24.9 Open pose
2171 5.509831948249285 -0.929438 -18.3247 10 7 6 0.35 0.31 0.27 0.36 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 31.9 Open pose
2183 5.877145712369535 -0.671496 -13.3353 3 8 7 0.41 0.15 0.18 0.27 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 24.8 Open pose
2180 6.320619350399983 -1.29645 -17.0786 11 14 13 0.76 0.46 0.45 0.55 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 26.1 Open pose
2172 6.889149127275961 -1.2482 -18.1658 8 15 14 0.82 0.38 0.45 0.55 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 35.9 Open pose
2170 6.9494196641588495 -1.07635 -16.8438 12 13 12 0.71 0.62 0.64 0.64 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 31.0 Open pose
2179 7.0089048399810965 -0.660372 -15.3013 7 7 6 0.35 0.23 0.27 0.36 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 15.7 Open pose
2176 7.660462620043814 -1.18414 -19.3799 7 15 14 0.82 0.38 0.45 0.45 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 30.0 Open pose
2174 8.062264110349513 -0.988266 -17.6497 10 13 12 0.71 0.46 0.45 0.45 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 26.3 Open pose
2182 56.50005145122832 -0.848212 -15.7666 11 13 12 0.71 0.54 0.55 0.55 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
2178 56.8995149583509 -0.981954 -17.4616 10 13 12 0.71 0.46 0.45 0.45 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
2173 57.24867700907307 -1.11872 -21.317 7 16 14 0.82 0.38 0.45 0.45 - yes excluded; geometry warning; 3 clashes; 3 protein clashes Open pose
2169 57.74515474556696 -1.12749 -22.2108 7 16 14 0.82 0.38 0.45 0.45 - yes excluded; geometry warning; 3 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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.

Open receptor–ligand complex
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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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.