FAIRMol

NMT-TY0614

ID 239

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: [H]/N=c1/[nH]c(SCCCc2ccccc2)nc(O)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1

Formula: C21H23N5O4S2 | MW: 473.5800000000002

LogP: 3.078870000000001 | TPSA: 148.03

HBA/HBD: 7/5 | RotB: 9

InChIKey: CJUZVRLNXIRQTI-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.746186-
DOCK_BASE_INTER_RANK-0.804404-
DOCK_BASE_INTER_RANK-0.711708-
DOCK_BASE_INTER_RANK-0.809800-
DOCK_BASE_INTER_RANK-0.565878-
DOCK_BASE_INTER_RANK-0.650507-
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_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.952307-
DOCK_FINAL_RANK7.214293-
DOCK_FINAL_RANK7.708739-
DOCK_FINAL_RANK7.615485-
DOCK_FINAL_RANK3.724318-
DOCK_FINAL_RANK8.466783-
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:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2241-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_OVERLAP0.660368-
DOCK_MAX_CLASH_OVERLAP0.660385-
DOCK_MAX_CLASH_OVERLAP0.698389-
DOCK_MAX_CLASH_OVERLAP0.661385-
DOCK_MAX_CLASH_OVERLAP0.651004-
DOCK_MAX_CLASH_OVERLAP0.647011-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.823435-
DOCK_PRE_RANK5.716909-
DOCK_PRE_RANK6.272343-
DOCK_PRE_RANK6.135433-
DOCK_PRE_RANK2.387496-
DOCK_PRE_RANK6.902752-
DOCK_PRIMARY_POSE_ID2142-
DOCK_PRIMARY_POSE_ID9444-
DOCK_PRIMARY_POSE_ID21603-
DOCK_PRIMARY_POSE_ID23882-
DOCK_PRIMARY_POSE_ID43503-
DOCK_PRIMARY_POSE_ID51231-
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_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-24.761300-
DOCK_SCORE-24.185500-
DOCK_SCORE-19.507000-
DOCK_SCORE-23.691600-
DOCK_SCORE-18.284200-
DOCK_SCORE-20.033800-
DOCK_SCORE_INTER-23.878000-
DOCK_SCORE_INTER-25.740900-
DOCK_SCORE_INTER-22.774700-
DOCK_SCORE_INTER-25.913600-
DOCK_SCORE_INTER-18.108100-
DOCK_SCORE_INTER-20.816200-
DOCK_SCORE_INTER_KCAL-5.703165-
DOCK_SCORE_INTER_KCAL-6.148111-
DOCK_SCORE_INTER_KCAL-5.439646-
DOCK_SCORE_INTER_KCAL-6.189360-
DOCK_SCORE_INTER_KCAL-4.325047-
DOCK_SCORE_INTER_KCAL-4.971866-
DOCK_SCORE_INTER_NORM-0.746186-
DOCK_SCORE_INTER_NORM-0.804404-
DOCK_SCORE_INTER_NORM-0.711708-
DOCK_SCORE_INTER_NORM-0.809800-
DOCK_SCORE_INTER_NORM-0.565878-
DOCK_SCORE_INTER_NORM-0.650507-
DOCK_SCORE_INTRA-0.883321-
DOCK_SCORE_INTRA1.549800-
DOCK_SCORE_INTRA3.267650-
DOCK_SCORE_INTRA2.118620-
DOCK_SCORE_INTRA-0.176104-
DOCK_SCORE_INTRA0.782395-
DOCK_SCORE_INTRA_KCAL-0.210978-
DOCK_SCORE_INTRA_KCAL0.370164-
DOCK_SCORE_INTRA_KCAL0.780465-
DOCK_SCORE_INTRA_KCAL0.506024-
DOCK_SCORE_INTRA_KCAL-0.042062-
DOCK_SCORE_INTRA_KCAL0.186872-
DOCK_SCORE_INTRA_NORM-0.027604-
DOCK_SCORE_INTRA_NORM0.048431-
DOCK_SCORE_INTRA_NORM0.102114-
DOCK_SCORE_INTRA_NORM0.066207-
DOCK_SCORE_INTRA_NORM-0.005503-
DOCK_SCORE_INTRA_NORM0.024450-
DOCK_SCORE_KCAL-5.914137-
DOCK_SCORE_KCAL-5.776610-
DOCK_SCORE_KCAL-4.659169-
DOCK_SCORE_KCAL-5.658644-
DOCK_SCORE_KCAL-4.367108-
DOCK_SCORE_KCAL-4.784993-
DOCK_SCORE_NORM-0.773790-
DOCK_SCORE_NORM-0.755796-
DOCK_SCORE_NORM-0.609594-
DOCK_SCORE_NORM-0.740363-
DOCK_SCORE_NORM-0.571381-
DOCK_SCORE_NORM-0.626057-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.005653-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.103365-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000177-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.003230-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.078870-
DOCK_SOURCE_LOGP3.078870-
DOCK_SOURCE_LOGP2.836200-
DOCK_SOURCE_LOGP2.836200-
DOCK_SOURCE_LOGP2.836200-
DOCK_SOURCE_LOGP2.836200-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_STRAIN_DELTA30.814544-
DOCK_STRAIN_DELTA36.956414-
DOCK_STRAIN_DELTA35.939926-
DOCK_STRAIN_DELTA36.667542-
DOCK_STRAIN_DELTA34.280367-
DOCK_STRAIN_DELTA38.067187-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS473.119146216Da
FORMULAC21H23N5O4S2-
HBA7-
HBD5-
LOGP3.078870000000001-
MOL_WEIGHT473.5800000000002g/mol
QED_SCORE0.1832119016680598-
ROTATABLE_BONDS9-
TPSA148.03A^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 6
native pose available
 3.7243182902795553 -18.2842 8 0.62 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 4.95230748158802 -24.7613 16 0.76 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 5
native pose available
 7.214293366353558 -24.1855 17 0.81 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 7
native pose available
 7.615485212910709 -23.6916 15 0.94 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 7.708738765904348 -19.507 13 0.72 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 2
native pose available
 8.466783271667081 -20.0338 13 0.93 - Best pose
T18 — T18 6 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
1416 3.7243182902795553 -0.565878 -18.2842 5 14 8 0.62 - - - - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 34.3 Open pose
1417 6.440656539613882 -0.607443 -19.4624 6 15 10 0.77 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 34.4 Open pose
1418 5.411791729184497 -0.651672 -18.6939 6 15 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.5 Open pose
1419 5.88991182680516 -0.590529 -18.0368 4 15 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.7 Open pose
1414 8.516582072248104 -0.670765 -19.5853 8 15 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 34.0 Open pose
1415 9.513727910603961 -0.546174 -14.0556 6 14 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 41.3 Open pose
T02 — T02 4 poses · report dockmulti_91311c650f2e_T02
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
2142 4.95230748158802 -0.746186 -24.7613 2 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 30.8 Open pose
2140 8.734135247982278 -0.701924 -22.9904 4 19 16 0.76 0.20 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 38.6 Open pose
2141 10.679309011203268 -0.812846 -23.9788 3 17 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 43.3 Open pose
2139 12.581094637921634 -0.794747 -23.0417 2 16 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 5 protein clashes; high strain Δ 34.4 Open pose
T06 — T06 5 poses · report dockmulti_91311c650f2e_T06
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
865 7.214293366353558 -0.804404 -24.1855 3 21 17 0.81 0.00 0.00 0.25 - no geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 37.0 Open pose
862 8.824466054182693 -0.763808 -15.3765 3 20 16 0.76 0.20 0.25 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 53.3 Open pose
864 9.98201665364963 -0.745018 -19.7643 2 22 18 0.86 0.00 0.00 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 40.8 Open pose
863 11.0408258480539 -0.648328 -22.003 4 19 15 0.71 0.00 0.00 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 42.3 Open pose
861 12.697261210487632 -0.692505 -23.3747 3 21 17 0.81 0.00 0.00 0.25 - yes excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 40.0 Open pose
T12 — T12 7 poses · report dockmulti_91311c650f2e_T12
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
939 7.615485212910709 -0.8098 -23.6916 7 15 15 0.94 0.33 0.30 0.40 - no geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 36.7 Open pose
941 10.431539062961013 -0.782338 -25.4868 6 16 13 0.81 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 40.9 Open pose
943 11.038349202837441 -0.824449 -27.3491 10 15 12 0.75 0.50 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 36.6 Open pose
942 11.259658978969343 -0.961671 -28.129 10 18 15 0.94 0.58 0.50 0.50 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 37.7 Open pose
937 12.951401679045375 -0.786284 -22.4994 12 18 15 0.94 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 46.2 Open pose
938 13.564895758479203 -0.878031 -24.9208 8 16 13 0.81 0.42 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 5 protein clashes; high strain Δ 36.4 Open pose
940 14.280635906195053 -1.0634 -31.5449 11 18 15 0.94 0.58 0.50 0.50 - yes excluded; geometry warning; 14 clashes; 5 protein clashes; high strain Δ 38.3 Open pose
T11 — T11 4 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
1087 7.708738765904348 -0.711708 -19.507 10 15 13 0.72 0.60 0.80 0.75 - no geometry warning; 13 clashes; 14 protein contact clashes; high strain Δ 35.9 Open pose
1089 6.9543739614097735 -0.787716 -20.8602 8 16 15 0.83 0.80 0.80 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.4 Open pose
1088 7.787590403777683 -0.600432 -19.3102 8 17 11 0.61 0.60 0.80 0.75 - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 47.2 Open pose
1090 10.034375281492016 -0.678778 -23.2127 4 20 14 0.78 0.40 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 42.5 Open pose
T21 — T21 2 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
1375 8.466783271667081 -0.650507 -20.0338 10 16 13 0.93 0.33 0.33 0.38 - no geometry warning; 12 clashes; 17 protein contact clashes; high strain Δ 38.1 Open pose
1374 12.256279349200845 -0.800961 -21.9554 9 18 14 1.00 0.50 0.56 0.62 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 46.0 Open pose

Heterocycles & Functional Groups

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Drug Similarity

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

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

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