FAIRMol

OHD_MAC_3

ID 1523

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (41)
2D structure

SMILES: Oc1cc(/C=N/Nc2ncnc3c(Nc4cccc(OCc5ccncc5)c4)ncnc23)cc(O)c1O

Formula: C25H20N8O4 | MW: 496.48700000000025

LogP: 3.7002000000000015 | TPSA: 170.79

HBA/HBD: 12/5 | RotB: 8

InChIKey: XJDKCDJBWJMPPO-QFDQHJFZSA-N

Recognized patterns

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

Bio motif

Catechol ×2 ATP mimic pyrimidine ×2 Resorcinol H-bond acceptor N ×6 H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×3 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyridine Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.740107-
DOCK_BASE_INTER_RANK-0.972816-
DOCK_BASE_INTER_RANK-0.584924-
DOCK_BASE_INTER_RANK-0.552672-
DOCK_BASE_INTER_RANK-0.421284-
DOCK_BASE_INTER_RANK-0.661759-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.912714-
DOCK_FINAL_RANK9.303180-
DOCK_FINAL_RANK7.204354-
DOCK_FINAL_RANK7.259425-
DOCK_FINAL_RANK6.084068-
DOCK_FINAL_RANK9.615822-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY4591-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL531-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.677435-
DOCK_MAX_CLASH_OVERLAP0.722330-
DOCK_MAX_CLASH_OVERLAP0.679695-
DOCK_MAX_CLASH_OVERLAP0.679920-
DOCK_MAX_CLASH_OVERLAP0.677479-
DOCK_MAX_CLASH_OVERLAP0.679935-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK5.176116-
DOCK_PRE_RANK7.553072-
DOCK_PRE_RANK6.244196-
DOCK_PRE_RANK6.180917-
DOCK_PRE_RANK3.961788-
DOCK_PRE_RANK7.284143-
DOCK_PRIMARY_POSE_ID11320-
DOCK_PRIMARY_POSE_ID13874-
DOCK_PRIMARY_POSE_ID29364-
DOCK_PRIMARY_POSE_ID43676-
DOCK_PRIMARY_POSE_ID48684-
DOCK_PRIMARY_POSE_ID51358-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:GLY214;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ARG50;A:ASN20;A:ASP243;A:ASP47;A:GLU384;A:GLY240;A:LYS51;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:GLY459;A:HIS461;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;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_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCORE-27.476100-
DOCK_SCORE-28.359400-
DOCK_SCORE-18.677000-
DOCK_SCORE-15.475000-
DOCK_SCORE-6.849320-
DOCK_SCORE-13.874900-
DOCK_SCORE_INTER-27.384000-
DOCK_SCORE_INTER-35.994200-
DOCK_SCORE_INTER-21.642200-
DOCK_SCORE_INTER-20.448900-
DOCK_SCORE_INTER-15.587500-
DOCK_SCORE_INTER-24.485100-
DOCK_SCORE_INTER_KCAL-6.540559-
DOCK_SCORE_INTER_KCAL-8.597071-
DOCK_SCORE_INTER_KCAL-5.169153-
DOCK_SCORE_INTER_KCAL-4.884138-
DOCK_SCORE_INTER_KCAL-3.723012-
DOCK_SCORE_INTER_KCAL-5.848168-
DOCK_SCORE_INTER_NORM-0.740107-
DOCK_SCORE_INTER_NORM-0.972816-
DOCK_SCORE_INTER_NORM-0.584924-
DOCK_SCORE_INTER_NORM-0.552672-
DOCK_SCORE_INTER_NORM-0.421284-
DOCK_SCORE_INTER_NORM-0.661759-
DOCK_SCORE_INTRA-0.092119-
DOCK_SCORE_INTRA7.634770-
DOCK_SCORE_INTRA2.965210-
DOCK_SCORE_INTRA4.973880-
DOCK_SCORE_INTRA8.738180-
DOCK_SCORE_INTRA10.610200-
DOCK_SCORE_INTRA_KCAL-0.022002-
DOCK_SCORE_INTRA_KCAL1.823534-
DOCK_SCORE_INTRA_KCAL0.708229-
DOCK_SCORE_INTRA_KCAL1.187991-
DOCK_SCORE_INTRA_KCAL2.087079-
DOCK_SCORE_INTRA_KCAL2.534204-
DOCK_SCORE_INTRA_NORM-0.002490-
DOCK_SCORE_INTRA_NORM0.206345-
DOCK_SCORE_INTRA_NORM0.080141-
DOCK_SCORE_INTRA_NORM0.134429-
DOCK_SCORE_INTRA_NORM0.236167-
DOCK_SCORE_INTRA_NORM0.286763-
DOCK_SCORE_KCAL-6.562557-
DOCK_SCORE_KCAL-6.773529-
DOCK_SCORE_KCAL-4.460927-
DOCK_SCORE_KCAL-3.696142-
DOCK_SCORE_KCAL-1.635933-
DOCK_SCORE_KCAL-3.313964-
DOCK_SCORE_NORM-0.742597-
DOCK_SCORE_NORM-0.766471-
DOCK_SCORE_NORM-0.504784-
DOCK_SCORE_NORM-0.418243-
DOCK_SCORE_NORM-0.185117-
DOCK_SCORE_NORM-0.374996-
DOCK_SCORE_RESTR0.000000-
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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC25H20N8O4-
DOCK_SOURCE_FORMULAC25H20N8O4-
DOCK_SOURCE_FORMULAC25H20N8O4-
DOCK_SOURCE_FORMULAC25H20N8O4-
DOCK_SOURCE_FORMULAC25H20N8O4-
DOCK_SOURCE_FORMULAC25H20N8O4-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP3.700200-
DOCK_SOURCE_LOGP3.700200-
DOCK_SOURCE_LOGP3.700200-
DOCK_SOURCE_LOGP3.700200-
DOCK_SOURCE_LOGP3.700200-
DOCK_SOURCE_LOGP3.700200-
DOCK_SOURCE_MW496.487000-
DOCK_SOURCE_MW496.487000-
DOCK_SOURCE_MW496.487000-
DOCK_SOURCE_MW496.487000-
DOCK_SOURCE_MW496.487000-
DOCK_SOURCE_MW496.487000-
DOCK_SOURCE_NAMEOHD_MAC_3-
DOCK_SOURCE_NAMEOHD_MAC_3-
DOCK_SOURCE_NAMEOHD_MAC_3-
DOCK_SOURCE_NAMEOHD_MAC_3-
DOCK_SOURCE_NAMEOHD_MAC_3-
DOCK_SOURCE_NAMEOHD_MAC_3-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA170.790000-
DOCK_SOURCE_TPSA170.790000-
DOCK_SOURCE_TPSA170.790000-
DOCK_SOURCE_TPSA170.790000-
DOCK_SOURCE_TPSA170.790000-
DOCK_SOURCE_TPSA170.790000-
DOCK_STRAIN_DELTA40.943306-
DOCK_STRAIN_DELTA41.168456-
DOCK_STRAIN_DELTA28.002633-
DOCK_STRAIN_DELTA29.975129-
DOCK_STRAIN_DELTA47.371334-
DOCK_STRAIN_DELTA50.861325-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS496.16075112Da
FORMULAC25H20N8O4-
HBA12-
HBD5-
LOGP3.7002000000000015-
MOL_WEIGHT496.48700000000025g/mol
QED_SCORE0.12047585632870124-
ROTATABLE_BONDS8-
TPSA170.79A^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
T20 T20 dockmulti_91311c650f2e_T20 7
native pose available
 6.084068177825755 -6.84932 7 0.88 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 6
native pose available
 6.912713919592961 -27.4761 14 0.74 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 7
native pose available
 7.204353751986924 -18.677 7 0.47 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 7.259424866501643 -15.475 10 0.77 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 7
native pose available
 9.303179687303201 -28.3594 13 0.68 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 7
native pose available
 9.615822284949518 -13.8749 13 0.93 - Best pose
T20 — T20 7 poses · report dockmulti_91311c650f2e_T20
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
1719 6.084068177825755 -0.421284 -6.84932 6 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 47.4 Open pose
1722 6.65164325408822 -0.4765 -9.49122 9 11 8 1.00 1.00 1.00 1.00 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 39.3 Open pose
1720 8.455564645515508 -0.502656 -14.3474 6 13 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 34.3 Open pose
1723 9.669634217517853 -0.507718 -19.888 9 18 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 28.3 Open pose
1718 10.495833736179684 -0.45232 -14.077 8 15 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
1721 11.982406067674617 -0.417517 -12.2611 5 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 27.8 Open pose
1724 14.350032865432613 -0.567462 -12.883 8 11 7 0.88 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 38.8 Open pose
T07 — T07 6 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
882 6.912713919592961 -0.740107 -27.4761 6 17 14 0.74 0.00 0.00 0.40 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 40.9 Open pose
883 8.686771090942566 -0.812209 -24.408 1 13 12 0.63 0.00 0.00 0.00 - no geometry warning; 21 clashes; 12 protein contact clashes; high strain Δ 38.1 Open pose
886 9.12206988212019 -0.789118 -20.604 2 14 12 0.63 0.00 0.00 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 48.0 Open pose
881 11.219509543937395 -0.914971 -21.5319 11 16 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 54.7 Open pose
885 12.370130717376192 -0.601572 -18.6806 12 14 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 57.9 Open pose
884 20.320912728979277 -0.814908 -13.6362 14 16 14 0.74 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 6 protein clashes; high strain Δ 57.9 Open pose
T14 — T14 7 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
1343 7.204353751986924 -0.584924 -18.677 10 14 7 0.47 0.17 0.20 0.20 - no geometry warning; 20 clashes; 9 protein contact clashes; high strain Δ 28.0 Open pose
1347 10.266710687378986 -0.838101 -15.2066 11 18 9 0.60 0.33 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high raw intra; high strain Δ 61.2 Open pose
1345 10.439579529028013 -0.575341 -16.8508 10 12 8 0.53 0.17 0.20 0.60 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 39.1 Open pose
1341 11.752108828258004 -0.706557 -18.9469 9 17 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 49.1 Open pose
1344 13.242032605890923 -0.568745 -9.77295 6 13 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 3 protein clashes; high strain Δ 37.4 Open pose
1346 13.611375616634033 -0.619969 -18.6847 9 10 7 0.47 0.17 0.20 0.60 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 53.4 Open pose
1342 13.812888144834428 -0.503081 -14.0762 10 14 9 0.60 0.17 0.20 0.60 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 42.4 Open pose
T18 — T18 7 poses · report dockmulti_91311c650f2e_T18
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
1589 7.259424866501643 -0.552672 -15.475 10 16 10 0.77 - - - - no geometry warning; 20 clashes; 9 protein contact clashes; high strain Δ 30.0 Open pose
1587 8.869724618198232 -0.579875 -15.0799 5 15 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 50.9 Open pose
1590 10.607757338123596 -0.511299 -12.967 5 16 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 45.1 Open pose
1586 10.75323084285494 -0.563551 -16.5246 7 15 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 33.0 Open pose
1588 11.622827943012481 -0.627719 -10.5556 4 17 12 0.92 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 53.9 Open pose
1592 13.257372436495242 -0.593547 -15.923 14 19 12 0.92 - - - - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 42.4 Open pose
1591 14.357573065801171 -0.51038 -19.1396 9 17 13 1.00 - - - - yes excluded; geometry warning; 17 clashes; 4 protein clashes; high strain Δ 47.6 Open pose
T08 — T08 7 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
1021 9.303179687303201 -0.972816 -28.3594 5 20 13 0.68 0.17 0.20 0.20 - no geometry warning; 20 clashes; 15 protein contact clashes; high strain Δ 41.2 Open pose
1023 8.099915983445435 -0.879472 -25.5164 12 16 13 0.68 0.50 0.40 0.60 - yes excluded; hard geometry fail; 1 severe clash; 8 protein contact clashes; high strain Δ 42.0 Open pose
1027 9.808868162021739 -0.846862 -21.828 7 19 16 0.84 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 39.4 Open pose
1025 10.606971985869516 -0.876459 -20.7425 4 15 14 0.74 0.17 0.20 0.40 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 57.1 Open pose
1022 12.374519695640814 -1.06595 -28.6719 8 22 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 58.3 Open pose
1026 12.480706340136177 -1.09559 -37.7297 9 21 14 0.74 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 44.2 Open pose
1024 16.573220491404435 -0.857286 -20.0653 10 19 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 19 clashes; 5 protein clashes; high strain Δ 36.5 Open pose
T21 — T21 7 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
1502 9.615822284949518 -0.661759 -13.8749 10 18 13 0.93 0.50 0.67 0.75 - no geometry warning; 21 clashes; 12 protein contact clashes; high strain Δ 50.9 Open pose
1504 9.168129420825656 -0.699418 -25.9129 14 17 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 46.2 Open pose
1501 9.216845321851638 -0.633606 -14.7184 14 16 12 0.86 0.50 0.56 0.75 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 38.7 Open pose
1503 10.477854621563965 -0.708693 -23.1949 11 18 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 32.2 Open pose
1505 12.310215646849736 -0.769384 -12.8873 11 17 12 0.86 0.33 0.44 0.62 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 64.7 Open pose
1499 12.340137445366647 -0.663208 -19.9784 12 15 13 0.93 0.50 0.67 0.88 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 48.7 Open pose
1500 13.509959817860892 -0.757349 -20.2841 16 20 14 1.00 0.58 0.56 0.75 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 55.6 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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