FAIRMol

OHD_MAC_18

ID 1541

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (31)
2D structure

SMILES: OCCCOc1cccc(Nc2ncnc3c(N/N=C/c4cc(O)c(O)c(O)c4)ncnc23)c1

Formula: C22H21N7O5 | MW: 463.4540000000002

LogP: 2.4874 | TPSA: 178.13

HBA/HBD: 12/6 | RotB: 9

InChIKey: RDCLNZPHADUTIO-YPXUMCKCSA-N

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Alcohol Phenol ×3 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.714865-
DOCK_BASE_INTER_RANK-1.012690-
DOCK_BASE_INTER_RANK-0.611125-
DOCK_BASE_INTER_RANK-0.529864-
DOCK_BASE_INTER_RANK-0.768680-
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_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK8.856033-
DOCK_FINAL_RANK9.415713-
DOCK_FINAL_RANK8.723862-
DOCK_FINAL_RANK7.736120-
DOCK_FINAL_RANK9.535823-
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:ALA961-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1011-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
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:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1331-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
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_MAX_CLASH_OVERLAP0.688395-
DOCK_MAX_CLASH_OVERLAP0.676821-
DOCK_MAX_CLASH_OVERLAP0.676870-
DOCK_MAX_CLASH_OVERLAP0.746804-
DOCK_MAX_CLASH_OVERLAP0.679632-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK7.108222-
DOCK_PRE_RANK6.666897-
DOCK_PRE_RANK5.682069-
DOCK_PRE_RANK5.831160-
DOCK_PRE_RANK8.429833-
DOCK_PRIMARY_POSE_ID11329-
DOCK_PRIMARY_POSE_ID13914-
DOCK_PRIMARY_POSE_ID21755-
DOCK_PRIMARY_POSE_ID43700-
DOCK_PRIMARY_POSE_ID51374-
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_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:HIS138;A:ILE101;A:MET98;A:SER133;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(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-16.870700-
DOCK_SCORE-31.925900-
DOCK_SCORE-16.731700-
DOCK_SCORE-7.165980-
DOCK_SCORE-17.817400-
DOCK_SCORE_INTER-24.305400-
DOCK_SCORE_INTER-34.431500-
DOCK_SCORE_INTER-20.778300-
DOCK_SCORE_INTER-18.015400-
DOCK_SCORE_INTER-26.135100-
DOCK_SCORE_INTER_KCAL-5.805248-
DOCK_SCORE_INTER_KCAL-8.223826-
DOCK_SCORE_INTER_KCAL-4.962814-
DOCK_SCORE_INTER_KCAL-4.302906-
DOCK_SCORE_INTER_KCAL-6.242264-
DOCK_SCORE_INTER_NORM-0.714865-
DOCK_SCORE_INTER_NORM-1.012690-
DOCK_SCORE_INTER_NORM-0.611125-
DOCK_SCORE_INTER_NORM-0.529864-
DOCK_SCORE_INTER_NORM-0.768680-
DOCK_SCORE_INTRA7.434770-
DOCK_SCORE_INTRA2.467500-
DOCK_SCORE_INTRA4.046590-
DOCK_SCORE_INTRA10.849400-
DOCK_SCORE_INTRA8.317720-
DOCK_SCORE_INTRA_KCAL1.775765-
DOCK_SCORE_INTRA_KCAL0.589353-
DOCK_SCORE_INTRA_KCAL0.966512-
DOCK_SCORE_INTRA_KCAL2.591336-
DOCK_SCORE_INTRA_KCAL1.986654-
DOCK_SCORE_INTRA_NORM0.218670-
DOCK_SCORE_INTRA_NORM0.072574-
DOCK_SCORE_INTRA_NORM0.119017-
DOCK_SCORE_INTRA_NORM0.319100-
DOCK_SCORE_INTRA_NORM0.244639-
DOCK_SCORE_KCAL-4.029499-
DOCK_SCORE_KCAL-7.625374-
DOCK_SCORE_KCAL-3.996300-
DOCK_SCORE_KCAL-1.711566-
DOCK_SCORE_KCAL-4.255615-
DOCK_SCORE_NORM-0.496196-
DOCK_SCORE_NORM-0.938997-
DOCK_SCORE_NORM-0.492108-
DOCK_SCORE_NORM-0.210764-
DOCK_SCORE_NORM-0.524041-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.038068-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001120-
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_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_NAMEOHD_MAC_18-
DOCK_SOURCE_NAMEOHD_MAC_18-
DOCK_SOURCE_NAMEOHD_MAC_18-
DOCK_SOURCE_NAMEOHD_MAC_18-
DOCK_SOURCE_NAMEOHD_MAC_18-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA178.130000-
DOCK_SOURCE_TPSA178.130000-
DOCK_SOURCE_TPSA178.130000-
DOCK_SOURCE_TPSA178.130000-
DOCK_SOURCE_TPSA178.130000-
DOCK_STRAIN_DELTA41.130185-
DOCK_STRAIN_DELTA57.813594-
DOCK_STRAIN_DELTA62.696545-
DOCK_STRAIN_DELTA43.749339-
DOCK_STRAIN_DELTA30.433159-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS463.160416772Da
FORMULAC22H21N7O5-
HBA12-
HBD6-
LOGP2.4874-
MOL_WEIGHT463.4540000000002g/mol
QED_SCORE0.09292943370009361-
ROTATABLE_BONDS9-
TPSA178.13A^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
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 7.736120229076166 -7.16598 11 0.85 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 6
native pose available
 8.72386178262099 -16.7317 16 0.89 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 6
native pose available
 8.85603299772989 -16.8707 14 0.74 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 9.415712583318854 -31.9259 9 0.47 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 9.535822871672837 -17.8174 14 1.00 - Best 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
1613 7.736120229076166 -0.529864 -7.16598 10 15 11 0.85 - - - - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 43.7 Open pose
1615 7.742716966023687 -0.525276 -14.2302 10 16 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 44.2 Open pose
1610 8.890863192937562 -0.666164 -13.3471 8 18 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 47.9 Open pose
1609 10.020188971823131 -0.533627 -10.2337 7 16 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 43.8 Open pose
1614 11.906313247273264 -0.518466 -15.9367 8 16 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 55.3 Open pose
1611 12.0068361853094 -0.630467 -16.0659 5 15 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 34.9 Open pose
1612 12.325965503370396 -0.673945 -10.7309 7 17 12 0.92 - - - - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 43.0 Open pose
T11 — T11 6 poses · report dockmulti_91311c650f2e_T11
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
1239 8.72386178262099 -0.611125 -16.7317 6 17 16 0.89 0.20 0.20 0.25 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 62.7 Open pose
1238 8.066987813513524 -0.57582 -9.7643 4 11 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 32.5 Open pose
1236 8.77300839956277 -0.673216 -18.0724 6 19 15 0.83 0.80 0.80 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.0 Open pose
1235 10.024709993849607 -0.508219 -7.54657 8 17 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.5 Open pose
1237 10.54445396989478 -0.656583 -13.2688 10 17 14 0.78 1.00 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 47.4 Open pose
1240 10.60401728509031 -0.615609 -18.3867 8 18 14 0.78 0.80 0.80 1.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 40.1 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
891 8.85603299772989 -0.714865 -16.8707 10 14 14 0.74 0.83 0.80 0.80 - no geometry warning; 16 clashes; 15 protein contact clashes; high strain Δ 41.1 Open pose
890 8.425618828698564 -0.683505 -15.6271 6 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 41.3 Open pose
894 9.433241839988234 -0.671629 -10.5641 5 14 11 0.58 0.33 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 50.0 Open pose
892 9.773728883570453 -0.824883 -23.7829 12 13 12 0.63 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 39.0 Open pose
893 11.183246598455668 -0.945078 -27.2269 14 17 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 46.2 Open pose
889 13.397286891444425 -0.830728 -21.6731 12 13 13 0.68 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 41.8 Open pose
T08 — T08 6 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
1061 9.415712583318854 -1.01269 -31.9259 13 17 9 0.47 0.17 0.40 0.40 - no geometry warning; 15 clashes; 15 protein contact clashes; high strain Δ 57.8 Open pose
1062 6.062467174552658 -0.959352 -31.5935 8 19 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.0 Open pose
1060 9.108644424076884 -0.905896 -14.3311 7 17 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 56.7 Open pose
1058 9.650731162150382 -0.964031 -30.1953 9 18 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 51.5 Open pose
1057 9.686656942221035 -1.0213 -19.9514 8 17 12 0.63 0.17 0.20 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 53.7 Open pose
1059 14.219219184773088 -0.877259 -15.1271 11 15 10 0.53 0.33 0.40 0.40 - yes excluded; hard geometry fail; 2 severe clashes; 2 protein clashes; high strain Δ 53.7 Open pose
T21 — T21 6 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
1518 9.535822871672837 -0.76868 -17.8174 16 20 14 1.00 0.58 0.56 0.75 - no geometry warning; 14 clashes; 21 protein contact clashes; high strain Δ 30.4 Open pose
1520 9.961329486854654 -0.774519 -19.7781 16 17 14 1.00 0.58 0.67 0.88 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 38.8 Open pose
1516 10.838757240609185 -0.698184 -21.3371 16 17 12 0.86 0.33 0.44 0.62 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 39.1 Open pose
1519 11.872199872766934 -0.778227 -21.2656 14 18 13 0.93 0.58 0.78 0.88 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 60.9 Open pose
1515 12.086615932253306 -0.710791 -16.3167 13 19 14 1.00 0.50 0.56 0.75 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 36.1 Open pose
1517 12.711251775759505 -0.641906 -13.7776 14 15 13 0.93 0.58 0.67 0.75 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 37.4 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.