FAIRMol

Z49620424

ID 1436

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (60)
2D structure

SMILES: O=C(/C(=N\N=C/c1ccc(O)c(O)c1)c1ccccc1)c1ccccc1

Formula: C21H16N2O3 | MW: 344.37000000000006

LogP: 3.8039000000000027 | TPSA: 82.25

HBA/HBD: 5/2 | RotB: 5

InChIKey: PTPHBFWUIVDPAV-JEKQIYOESA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Catechol Clear highlight

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×2 Imine ×2

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.157780-
DOCK_BASE_INTER_RANK-1.105190-
DOCK_BASE_INTER_RANK-0.778723-
DOCK_BASE_INTER_RANK-1.023970-
DOCK_BASE_INTER_RANK-0.616645-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK4.579951-
DOCK_FINAL_RANK4.005010-
DOCK_FINAL_RANK5.175714-
DOCK_FINAL_RANK6.265619-
DOCK_FINAL_RANK5.413841-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617252-
DOCK_MAX_CLASH_OVERLAP0.618871-
DOCK_MAX_CLASH_OVERLAP0.616727-
DOCK_MAX_CLASH_OVERLAP0.617268-
DOCK_MAX_CLASH_OVERLAP0.618768-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.491389-
DOCK_PRE_RANK3.376090-
DOCK_PRE_RANK4.566394-
DOCK_PRE_RANK4.803008-
DOCK_PRE_RANK5.161999-
DOCK_PRIMARY_POSE_ID12238-
DOCK_PRIMARY_POSE_ID14728-
DOCK_PRIMARY_POSE_ID17334-
DOCK_PRIMARY_POSE_ID27531-
DOCK_PRIMARY_POSE_ID30306-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR180;B:TRP47;B:TYR162;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG50;A:ASN20;A:ASP44;A:ASP47;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:SER282;A:THR21;A:THR285-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-25.624800-
DOCK_SCORE-33.595400-
DOCK_SCORE-24.309700-
DOCK_SCORE-29.352400-
DOCK_SCORE-22.954700-
DOCK_SCORE_INTER-30.102200-
DOCK_SCORE_INTER-28.735000-
DOCK_SCORE_INTER-20.246800-
DOCK_SCORE_INTER-26.623300-
DOCK_SCORE_INTER-16.032800-
DOCK_SCORE_INTER_KCAL-7.189790-
DOCK_SCORE_INTER_KCAL-6.863240-
DOCK_SCORE_INTER_KCAL-4.835867-
DOCK_SCORE_INTER_KCAL-6.358869-
DOCK_SCORE_INTER_KCAL-3.829370-
DOCK_SCORE_INTER_NORM-1.157780-
DOCK_SCORE_INTER_NORM-1.105190-
DOCK_SCORE_INTER_NORM-0.778723-
DOCK_SCORE_INTER_NORM-1.023970-
DOCK_SCORE_INTER_NORM-0.616645-
DOCK_SCORE_INTRA4.477330-
DOCK_SCORE_INTRA-4.860330-
DOCK_SCORE_INTRA-4.062870-
DOCK_SCORE_INTRA-2.729050-
DOCK_SCORE_INTRA-6.921960-
DOCK_SCORE_INTRA_KCAL1.069392-
DOCK_SCORE_INTRA_KCAL-1.160870-
DOCK_SCORE_INTRA_KCAL-0.970400-
DOCK_SCORE_INTRA_KCAL-0.651823-
DOCK_SCORE_INTRA_KCAL-1.653282-
DOCK_SCORE_INTRA_NORM0.172205-
DOCK_SCORE_INTRA_NORM-0.186936-
DOCK_SCORE_INTRA_NORM-0.156264-
DOCK_SCORE_INTRA_NORM-0.104964-
DOCK_SCORE_INTRA_NORM-0.266229-
DOCK_SCORE_KCAL-6.120381-
DOCK_SCORE_KCAL-8.024127-
DOCK_SCORE_KCAL-5.806275-
DOCK_SCORE_KCAL-7.010703-
DOCK_SCORE_KCAL-5.482638-
DOCK_SCORE_NORM-0.985570-
DOCK_SCORE_NORM-1.292130-
DOCK_SCORE_NORM-0.934987-
DOCK_SCORE_NORM-1.128940-
DOCK_SCORE_NORM-0.882874-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA82.250000-
DOCK_SOURCE_TPSA82.250000-
DOCK_SOURCE_TPSA82.250000-
DOCK_SOURCE_TPSA82.250000-
DOCK_SOURCE_TPSA82.250000-
DOCK_STRAIN_DELTA30.142704-
DOCK_STRAIN_DELTA22.482002-
DOCK_STRAIN_DELTA22.155338-
DOCK_STRAIN_DELTA36.376855-
DOCK_STRAIN_DELTA16.197359-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT14-
EXACT_MASS344.11609237199997Da
FORMULAC21H16N2O3-
HBA5-
HBD2-
LOGP3.8039000000000027-
MOL_WEIGHT344.37000000000006g/mol
QED_SCORE0.31954067071335684-
ROTATABLE_BONDS5-
TPSA82.25A^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 12
native pose available
 4.005010205162219 -33.5954 15 0.79 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 12
native pose available
 4.579950957861197 -25.6248 15 0.79 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 12
native pose available
 5.175713990098788 -24.3097 11 0.52 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 12
native pose available
 5.413840730423675 -22.9547 6 0.40 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 12
native pose available
 6.265619274534258 -29.3524 13 0.68 - Best pose
T08 — T08 12 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
1875 4.005010205162219 -1.10519 -33.5954 6 16 15 0.79 0.50 0.60 0.60 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 22.5 Open pose
1878 6.314171543143123 -1.09987 -22.3095 4 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 49.7 Open pose
1873 6.4742569799604315 -0.961402 -23.547 6 12 11 0.58 0.17 0.40 0.40 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 44.2 Open pose
1876 6.370747318105377 -1.05228 -32.4574 7 18 14 0.74 0.17 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.4 Open pose
1877 6.943840658804206 -1.03606 -28.0983 7 12 10 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.0 Open pose
1872 7.442795289828515 -1.33625 -37.8164 6 16 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 21.8 Open pose
1880 7.950175890596021 -1.0379 -33.817 6 16 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 22.7 Open pose
1871 8.410201104023038 -1.18693 -28.6175 9 18 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 23.1 Open pose
1870 10.00424550788779 -1.19358 -17.1893 8 18 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 49.2 Open pose
1879 57.61135575650444 -1.0829 -33.0707 5 15 13 0.68 0.17 0.20 0.60 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1869 59.86138065279036 -1.05915 -25.4059 4 20 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
1874 60.92815914247352 -1.07815 -25.4793 7 16 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
T07 — T07 12 poses · report dockmulti_91311c650f2e_T07
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
1800 4.579950957861197 -1.15778 -25.6248 6 15 15 0.79 0.50 0.40 0.40 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 30.1 Open pose
1809 6.349388050975404 -1.19864 -34.7516 9 17 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 22.4 Open pose
1805 7.620462880213802 -1.13753 -32.5841 7 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 16.7 Open pose
1802 8.340433953348079 -0.95898 -20.8017 3 17 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.5 Open pose
1808 8.821916418896157 -1.05223 -27.9979 5 17 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 30.0 Open pose
1799 9.870318631957277 -1.29621 -20.0353 8 18 14 0.74 0.50 0.40 0.60 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 56.1 Open pose
1801 11.215176828446877 -1.37104 -39.8358 7 17 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 29.6 Open pose
1807 11.835549837269522 -1.01756 -13.0578 10 17 13 0.68 0.50 0.40 0.60 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 49.6 Open pose
1803 13.172001498321126 -1.14124 -18.8764 10 18 14 0.74 0.50 0.40 0.60 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 49.2 Open pose
1806 60.065836640858414 -0.989907 -24.4348 8 17 15 0.79 0.50 0.40 0.60 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
1798 60.82440334568592 -1.06704 -25.4959 7 13 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 4 protein clashes Open pose
1804 61.74434928709139 -1.11474 -31.9766 4 14 10 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 4 protein clashes Open pose
T09 — T09 12 poses · report dockmulti_91311c650f2e_T09
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
2137 5.175713990098788 -0.778723 -24.3097 2 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 22.2 Open pose
2136 5.8594678624747125 -0.686705 -11.1597 4 13 12 0.57 0.14 0.17 0.17 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 40.0 Open pose
2128 6.478286035222596 -0.862834 -11.4604 5 15 10 0.48 0.43 0.50 0.50 - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 42.3 Open pose
2133 6.403156955567874 -0.924532 -30.2379 2 15 10 0.48 0.14 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
2132 6.487674164538864 -0.707499 -16.7846 5 16 16 0.76 0.29 0.33 0.33 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.3 Open pose
2130 6.660079205153325 -0.91826 -27.6552 7 15 11 0.52 0.00 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 15.0 Open pose
2138 7.132952034146429 -0.927428 -20.207 3 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 23.2 Open pose
2131 7.422677892927867 -0.75223 -19.3819 2 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 17.1 Open pose
2129 7.693534801033937 -1.01471 -29.5295 5 16 12 0.57 0.00 0.17 0.17 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.7 Open pose
2135 57.02539108215842 -0.695221 -24.5633 5 15 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2127 57.036530618020976 -0.801382 -24.999 5 16 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2134 59.42719437372133 -0.82137 -24.0088 5 16 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
T14 — T14 12 poses · report dockmulti_91311c650f2e_T14
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
2285 5.413840730423675 -0.616645 -22.9547 5 13 6 0.40 0.17 0.20 0.20 - no geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 16.2 Open pose
2279 5.608687471503549 -0.905999 -23.6184 5 11 8 0.53 0.00 0.20 0.20 - no geometry warning; 13 clashes; 11 protein contact clashes; moderate strain Δ 19.0 Open pose
2287 5.62603529737203 -0.805143 -22.6726 5 10 8 0.53 0.00 0.20 0.20 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 25.2 Open pose
2289 6.382718590238487 -0.668159 -24.9053 5 10 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 29.9 Open pose
2290 7.358397424682779 -0.735679 -25.1192 7 11 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 22.5 Open pose
2281 7.690083894668603 -0.851882 -22.0735 5 11 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 16.4 Open pose
2280 7.967391662969672 -0.873227 -14.061 5 12 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.3 Open pose
2284 8.405079920854117 -0.667415 -13.8648 5 12 9 0.60 0.17 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.1 Open pose
2286 8.536398528162913 -0.7634 -20.3568 5 13 8 0.53 0.00 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 16.1 Open pose
2288 56.89487213969281 -0.767611 -14.9201 5 12 7 0.47 0.00 0.00 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
2283 58.96960884209247 -0.645202 -17.476 7 10 8 0.53 0.00 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2282 59.16780939151691 -0.883292 -26.5827 4 9 5 0.33 0.17 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
T13 — T13 12 poses · report dockmulti_91311c650f2e_T13
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
2082 6.265619274534258 -1.02397 -29.3524 9 16 13 0.68 0.56 0.43 0.57 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 36.4 Open pose
2090 8.463972881538385 -1.09673 -34.3822 9 23 16 0.84 0.56 0.43 0.71 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 16.0 Open pose
2086 8.801721033381781 -0.983084 -28.6774 7 21 15 0.79 0.44 0.43 0.57 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 18.1 Open pose
2083 8.923860818051242 -1.09581 -30.981 8 16 14 0.74 0.33 0.43 0.57 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; moderate strain Δ 19.3 Open pose
2089 9.438997680416733 -1.02562 -24.302 6 18 13 0.68 0.33 0.43 0.43 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 30.9 Open pose
2091 9.637617412222545 -0.920638 -28.1327 6 17 14 0.74 0.33 0.43 0.43 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 35.9 Open pose
2087 10.470296388657033 -1.02366 -31.1566 8 16 14 0.74 0.33 0.43 0.57 - yes excluded; geometry warning; 18 clashes; 4 protein clashes; high strain Δ 26.0 Open pose
2085 10.5464537209453 -1.04811 -23.883 8 21 15 0.79 0.56 0.43 0.71 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 30.9 Open pose
2081 11.358717644467015 -1.16406 -23.7428 7 21 15 0.79 0.56 0.43 0.57 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 36.5 Open pose
2088 58.79282235496613 -0.934604 -23.972 5 16 12 0.63 0.33 0.29 0.43 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
2080 60.63339298634609 -1.14069 -32.7101 8 17 13 0.68 0.33 0.43 0.57 - yes excluded; geometry warning; 17 clashes; 4 protein clashes Open pose
2084 67.53690889968402 -1.04113 -24.4538 8 23 16 0.84 0.56 0.43 0.71 - yes excluded; geometry warning; 12 clashes; 8 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

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Open receptor–ligand complex
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