FAIRMol

OHD_MAC_36

ID 1695

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

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

Formula: C19H14ClN7O3 | MW: 423.8200000000001

LogP: 3.3796000000000017 | TPSA: 148.67

HBA/HBD: 10/5 | RotB: 5

InChIKey: PZWFJCLESDGLOR-JRXWSOMVSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

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

Functional group

Secondary amine Phenol ×3 Chlorine Imine

Ring system

Benzene ×2 Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.041900-
DOCK_BASE_INTER_RANK-0.734084-
DOCK_BASE_INTER_RANK-0.613779-
DOCK_BASE_INTER_RANK-1.036720-
DOCK_BASE_INTER_RANK-0.629212-
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_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.441456-
DOCK_FINAL_RANK6.889374-
DOCK_FINAL_RANK5.333649-
DOCK_FINAL_RANK6.374635-
DOCK_FINAL_RANK5.681948-
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:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE4111-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3621-
DOCK_IFP::C:VAL551-
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_OVERLAP0.677425-
DOCK_MAX_CLASH_OVERLAP0.677307-
DOCK_MAX_CLASH_OVERLAP0.679687-
DOCK_MAX_CLASH_OVERLAP0.679553-
DOCK_MAX_CLASH_OVERLAP0.677678-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.040149-
DOCK_PRE_RANK5.740020-
DOCK_PRE_RANK4.875319-
DOCK_PRE_RANK5.181244-
DOCK_PRE_RANK4.582137-
DOCK_PRIMARY_POSE_ID13955-
DOCK_PRIMARY_POSE_ID21774-
DOCK_PRIMARY_POSE_ID43736-
DOCK_PRIMARY_POSE_ID45569-
DOCK_PRIMARY_POSE_ID48722-
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_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:LEU17;A:LYS108;A:MET113;A:SER109;A:THR117;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL362;C:VAL55-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:MET393;A:MET471;A:PHE396;A:PHE411;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:SER470;A:THR463-
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-27.912400-
DOCK_SCORE-21.065500-
DOCK_SCORE-16.533700-
DOCK_SCORE-24.000500-
DOCK_SCORE-18.189900-
DOCK_SCORE_INTER-31.257000-
DOCK_SCORE_INTER-22.022500-
DOCK_SCORE_INTER-18.413400-
DOCK_SCORE_INTER-31.101700-
DOCK_SCORE_INTER-18.876300-
DOCK_SCORE_INTER_KCAL-7.465609-
DOCK_SCORE_INTER_KCAL-5.259986-
DOCK_SCORE_INTER_KCAL-4.397967-
DOCK_SCORE_INTER_KCAL-7.428517-
DOCK_SCORE_INTER_KCAL-4.508529-
DOCK_SCORE_INTER_NORM-1.041900-
DOCK_SCORE_INTER_NORM-0.734084-
DOCK_SCORE_INTER_NORM-0.613779-
DOCK_SCORE_INTER_NORM-1.036720-
DOCK_SCORE_INTER_NORM-0.629212-
DOCK_SCORE_INTRA3.336530-
DOCK_SCORE_INTRA0.956979-
DOCK_SCORE_INTRA1.879670-
DOCK_SCORE_INTRA7.101160-
DOCK_SCORE_INTRA0.686494-
DOCK_SCORE_INTRA_KCAL0.796917-
DOCK_SCORE_INTRA_KCAL0.228571-
DOCK_SCORE_INTRA_KCAL0.448952-
DOCK_SCORE_INTRA_KCAL1.696084-
DOCK_SCORE_INTRA_KCAL0.163966-
DOCK_SCORE_INTRA_NORM0.111218-
DOCK_SCORE_INTRA_NORM0.031899-
DOCK_SCORE_INTRA_NORM0.062656-
DOCK_SCORE_INTRA_NORM0.236705-
DOCK_SCORE_INTRA_NORM0.022883-
DOCK_SCORE_KCAL-6.666765-
DOCK_SCORE_KCAL-5.031410-
DOCK_SCORE_KCAL-3.949008-
DOCK_SCORE_KCAL-5.732423-
DOCK_SCORE_KCAL-4.344585-
DOCK_SCORE_NORM-0.930413-
DOCK_SCORE_NORM-0.702185-
DOCK_SCORE_NORM-0.551124-
DOCK_SCORE_NORM-0.800017-
DOCK_SCORE_NORM-0.606328-
DOCK_SCORE_RESTR0.008088-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000270-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC19H14ClN7O3-
DOCK_SOURCE_FORMULAC19H14ClN7O3-
DOCK_SOURCE_FORMULAC19H14ClN7O3-
DOCK_SOURCE_FORMULAC19H14ClN7O3-
DOCK_SOURCE_FORMULAC19H14ClN7O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.379600-
DOCK_SOURCE_LOGP3.379600-
DOCK_SOURCE_LOGP3.379600-
DOCK_SOURCE_LOGP3.379600-
DOCK_SOURCE_LOGP3.379600-
DOCK_SOURCE_MW423.820000-
DOCK_SOURCE_MW423.820000-
DOCK_SOURCE_MW423.820000-
DOCK_SOURCE_MW423.820000-
DOCK_SOURCE_MW423.820000-
DOCK_SOURCE_NAMEOHD_MAC_36-
DOCK_SOURCE_NAMEOHD_MAC_36-
DOCK_SOURCE_NAMEOHD_MAC_36-
DOCK_SOURCE_NAMEOHD_MAC_36-
DOCK_SOURCE_NAMEOHD_MAC_36-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_STRAIN_DELTA35.355111-
DOCK_STRAIN_DELTA31.155910-
DOCK_STRAIN_DELTA19.638824-
DOCK_STRAIN_DELTA31.889847-
DOCK_STRAIN_DELTA30.330183-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS423.084664988Da
FORMULAC19H14ClN7O3-
HBA10-
HBD5-
LOGP3.3796000000000017-
MOL_WEIGHT423.8200000000001g/mol
QED_SCORE0.1847862728401194-
ROTATABLE_BONDS5-
TPSA148.67A^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
 5.333648864793163 -16.5337 9 0.69 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 7
native pose available
 5.441456136641121 -27.9124 14 0.74 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 6
native pose available
 5.681947767273271 -18.1899 5 0.62 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 6
native pose available
 6.374634700028764 -24.0005 9 0.33 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 6
native pose available
 6.8893744549802385 -21.0655 13 0.72 - 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
1649 5.333648864793163 -0.613779 -16.5337 9 10 9 0.69 - - - - no geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 19.6 Open pose
1648 5.833224717354181 -0.683893 -17.4247 8 14 9 0.69 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 36.4 Open pose
1651 6.223863805568116 -0.620258 -16.0695 8 10 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 15.9 Open pose
1652 7.789353211604111 -0.671589 -19.0356 7 16 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 35.0 Open pose
1647 9.691635428885467 -0.69092 -10.8165 9 16 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.9 Open pose
1653 11.004721009462527 -0.742765 -20.0858 8 13 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 28.0 Open pose
1650 12.37335647916204 -0.808289 -20.7608 9 16 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 41.6 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
1102 5.441456136641121 -1.0419 -27.9124 11 17 14 0.74 0.50 0.40 0.60 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 35.4 Open pose
1107 5.730183091843363 -1.07855 -25.3471 9 14 10 0.53 0.17 0.40 0.40 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 39.8 Open pose
1106 6.646748781882616 -1.1538 -30.0904 8 14 11 0.58 0.50 0.40 0.40 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 37.0 Open pose
1101 8.602880548359057 -0.997282 -22.4805 12 16 13 0.68 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 15 protein contact clashes; high strain Δ 35.2 Open pose
1105 9.123247883539273 -0.951534 -22.2594 6 16 10 0.53 0.33 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 23.1 Open pose
1103 9.196694270333829 -0.958248 -24.1973 11 10 7 0.37 0.67 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 23.9 Open pose
1104 11.291023384292068 -1.0696 -26.6766 12 18 11 0.58 0.67 0.60 0.80 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 44.1 Open pose
T20 — T20 6 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
1757 5.681947767273271 -0.629212 -18.1899 6 14 5 0.62 0.50 1.00 1.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 30.3 Open pose
1753 6.784704677492144 -0.572911 -16.4561 7 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 13 clashes; 13 protein contact clashes; high strain Δ 23.8 Open pose
1756 7.041127745997336 -0.543463 -17.1369 4 14 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.9 Open pose
1754 7.075319933906573 -0.560272 -7.38926 5 12 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 31.0 Open pose
1752 7.8742435556442 -0.535969 -9.61538 8 9 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.7 Open pose
1755 9.642112054979481 -0.653079 -12.6885 4 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 32.0 Open pose
T19 — T19 6 poses · report dockmulti_91311c650f2e_T19
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
836 6.374634700028764 -1.03672 -24.0005 6 21 9 0.33 0.00 0.00 0.00 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 31.9 Open pose
834 6.888828999689371 -1.01363 -24.5368 6 20 8 0.30 0.00 0.00 0.00 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 34.2 Open pose
837 12.342979661086977 -1.07508 -26.8228 10 20 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 25.1 Open pose
838 13.263100767643111 -0.92026 -26.5657 4 18 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 32.0 Open pose
833 13.392958787118673 -1.01314 -23.8046 10 20 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 21.5 Open pose
835 20.888161135049366 -0.996371 -18.6358 14 19 8 0.30 0.00 0.20 0.25 - yes excluded; hard geometry fail; 2 severe clashes; 6 protein clashes; high strain Δ 34.9 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
1258 6.8893744549802385 -0.734084 -21.0655 4 13 13 0.72 0.20 0.20 0.25 - no geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 31.2 Open pose
1259 6.619362283199684 -0.707941 -16.4544 5 11 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.9 Open pose
1257 8.150019283074524 -0.746177 -19.0405 8 11 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.5 Open pose
1261 8.386212133273318 -0.66331 -15.8744 4 10 10 0.56 0.60 0.60 0.75 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 33.1 Open pose
1262 8.91890239050011 -0.859874 -15.7312 7 21 15 0.83 0.80 0.80 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 29.8 Open pose
1260 10.1522055635924 -0.715289 -13.3683 7 14 13 0.72 0.60 0.60 0.50 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 34.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ 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.