FAIRMol

Z56833421

ID 1647

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (58)
2D structure

SMILES: O=C(Cc1csc(N2CCOCC2)n1)N/N=C\c1ccc(O)c(O)c1O

Formula: C16H18N4O5S | MW: 378.4100000000002

LogP: 0.7892999999999999 | TPSA: 127.51000000000002

HBA/HBD: 9/4 | RotB: 5

InChIKey: JCHNLKWQETXWGW-IUXPMGMMSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Phenol ×3 Tertiary amine Imine Ether

Ring system

Benzene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.191270-
DOCK_BASE_INTER_RANK-0.909604-
DOCK_BASE_INTER_RANK-0.899153-
DOCK_BASE_INTER_RANK-0.975955-
DOCK_BASE_INTER_RANK-0.761299-
DOCK_BASE_INTER_RANK-1.046110-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.481322-
DOCK_FINAL_RANK3.503619-
DOCK_FINAL_RANK5.435297-
DOCK_FINAL_RANK6.229540-
DOCK_FINAL_RANK3.603392-
DOCK_FINAL_RANK6.093664-
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:ALA961-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER371-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_OVERLAP0.641204-
DOCK_MAX_CLASH_OVERLAP0.606947-
DOCK_MAX_CLASH_OVERLAP0.606784-
DOCK_MAX_CLASH_OVERLAP0.611380-
DOCK_MAX_CLASH_OVERLAP0.606834-
DOCK_MAX_CLASH_OVERLAP0.663512-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK2.555844-
DOCK_PRE_RANK2.237431-
DOCK_PRE_RANK3.397026-
DOCK_PRE_RANK3.727204-
DOCK_PRE_RANK2.359170-
DOCK_PRE_RANK3.432935-
DOCK_PRIMARY_POSE_ID14795-
DOCK_PRIMARY_POSE_ID17397-
DOCK_PRIMARY_POSE_ID25023-
DOCK_PRIMARY_POSE_ID30385-
DOCK_PRIMARY_POSE_ID34383-
DOCK_PRIMARY_POSE_ID52467-
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_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER37;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR69;B:VAL88-
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:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(Cc1csc(N2CCOCC2)n1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCORE-27.296400-
DOCK_SCORE-21.449000-
DOCK_SCORE-21.040700-
DOCK_SCORE-23.742000-
DOCK_SCORE-17.452400-
DOCK_SCORE-27.921400-
DOCK_SCORE_INTER-30.973100-
DOCK_SCORE_INTER-23.649700-
DOCK_SCORE_INTER-23.378000-
DOCK_SCORE_INTER-25.374800-
DOCK_SCORE_INTER-19.793800-
DOCK_SCORE_INTER-27.198900-
DOCK_SCORE_INTER_KCAL-7.397801-
DOCK_SCORE_INTER_KCAL-5.648636-
DOCK_SCORE_INTER_KCAL-5.583742-
DOCK_SCORE_INTER_KCAL-6.060669-
DOCK_SCORE_INTER_KCAL-4.727670-
DOCK_SCORE_INTER_KCAL-6.496348-
DOCK_SCORE_INTER_NORM-1.191270-
DOCK_SCORE_INTER_NORM-0.909604-
DOCK_SCORE_INTER_NORM-0.899153-
DOCK_SCORE_INTER_NORM-0.975955-
DOCK_SCORE_INTER_NORM-0.761299-
DOCK_SCORE_INTER_NORM-1.046110-
DOCK_SCORE_INTRA3.676690-
DOCK_SCORE_INTRA2.200700-
DOCK_SCORE_INTRA2.337260-
DOCK_SCORE_INTRA1.632800-
DOCK_SCORE_INTRA2.341370-
DOCK_SCORE_INTRA-0.722520-
DOCK_SCORE_INTRA_KCAL0.878163-
DOCK_SCORE_INTRA_KCAL0.525628-
DOCK_SCORE_INTRA_KCAL0.558245-
DOCK_SCORE_INTRA_KCAL0.389988-
DOCK_SCORE_INTRA_KCAL0.559227-
DOCK_SCORE_INTRA_KCAL-0.172571-
DOCK_SCORE_INTRA_NORM0.141411-
DOCK_SCORE_INTRA_NORM0.084642-
DOCK_SCORE_INTRA_NORM0.089895-
DOCK_SCORE_INTRA_NORM0.062800-
DOCK_SCORE_INTRA_NORM0.090053-
DOCK_SCORE_INTRA_NORM-0.027789-
DOCK_SCORE_KCAL-6.519636-
DOCK_SCORE_KCAL-5.123008-
DOCK_SCORE_KCAL-5.025487-
DOCK_SCORE_KCAL-5.670682-
DOCK_SCORE_KCAL-4.168436-
DOCK_SCORE_KCAL-6.668915-
DOCK_SCORE_NORM-1.049860-
DOCK_SCORE_NORM-0.824961-
DOCK_SCORE_NORM-0.809258-
DOCK_SCORE_NORM-0.913155-
DOCK_SCORE_NORM-0.671246-
DOCK_SCORE_NORM-1.073900-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
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_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP1.629600-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
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_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA131.000000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_STRAIN_DELTA44.091299-
DOCK_STRAIN_DELTA33.103128-
DOCK_STRAIN_DELTA45.971185-
DOCK_STRAIN_DELTA53.705591-
DOCK_STRAIN_DELTA32.737030-
DOCK_STRAIN_DELTA56.345481-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT21-
EXACT_MASS378.09979067599994Da
FORMULAC16H18N4O5S-
HBA9-
HBD4-
LOGP0.7892999999999999-
MOL_WEIGHT378.4100000000002g/mol
QED_SCORE0.34400734716586995-
ROTATABLE_BONDS5-
TPSA127.51000000000002A^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
T09 T09 dockmulti_91311c650f2e_T09 10
native pose available
 3.5036189774168602 -21.449 12 0.57 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 3.603392263402044 -17.4524 10 0.77 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 10
native pose available
 4.4813218657358105 -27.2964 12 0.63 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 10
native pose available
 5.43529727290073 -21.0407 15 0.94 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 10
native pose available
 6.093663981989673 -27.9214 13 0.93 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 10
native pose available
 6.2295396317531875 -23.742 8 0.53 - Best pose
T09 — T09 10 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
2200 3.5036189774168602 -0.909604 -21.449 5 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 33.1 Open pose
2196 3.881262193448731 -1.06544 -27.514 7 16 11 0.52 0.00 0.00 0.00 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 36.5 Open pose
2199 4.195608556104308 -0.949774 -22.9721 7 14 11 0.52 0.43 0.67 0.67 - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 33.5 Open pose
2204 4.8782940730045095 -0.864456 -24.9424 5 16 13 0.62 0.43 0.50 0.50 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 32.8 Open pose
2195 4.93734756640286 -0.997851 -23.7203 9 16 16 0.76 0.71 0.67 0.67 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 37.0 Open pose
2203 6.898506052662953 -1.00733 -23.6968 9 16 11 0.52 0.29 0.50 0.50 - no geometry warning; 6 clashes; 16 protein contact clashes; high strain Δ 41.1 Open pose
2197 5.700320088194233 -0.927718 -25.4303 4 14 11 0.52 0.29 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.7 Open pose
2201 7.420394837931003 -0.952816 -27.7319 8 19 15 0.71 0.43 0.50 0.50 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 35.5 Open pose
2202 8.906247037959892 -0.848173 -19.6083 11 14 10 0.48 0.14 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 41.9 Open pose
2198 15.161449616086365 -0.871529 -21.2385 9 13 6 0.29 0.14 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 6 protein clashes; high strain Δ 36.3 Open pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_T15
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
3541 3.603392263402044 -0.761299 -17.4524 5 15 10 0.77 - - - - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 32.7 Open pose
3543 4.366012830636955 -0.739141 -17.5495 7 13 10 0.77 - - - - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 34.3 Open pose
3537 4.979313511661527 -0.8042 -18.3974 5 12 9 0.69 - - - - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 50.8 Open pose
3542 6.4806037186103636 -0.771504 -16.2998 9 14 8 0.62 - - - - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 53.3 Open pose
3539 8.452148263410667 -0.722552 -19.9782 5 13 10 0.77 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.5 Open pose
3540 9.767383562808194 -0.808893 -21.9366 7 16 9 0.69 - - - - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 41.4 Open pose
3536 9.902347763280268 -0.904088 -20.6734 8 14 6 0.46 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 55.2 Open pose
3538 10.23397027380129 -0.864932 -20.7495 9 13 6 0.46 - - - - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 44.6 Open pose
T08 — T08 10 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
1942 4.4813218657358105 -1.19127 -27.2964 11 15 12 0.63 0.33 0.40 0.40 - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 44.1 Open pose
1947 5.320563734704506 -1.23255 -30.9792 10 15 13 0.68 0.50 0.40 0.40 - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 30.7 Open pose
1941 4.929374925320752 -1.30893 -33.2869 8 14 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 28.7 Open pose
1943 5.555768727869188 -1.23287 -34.608 11 11 8 0.42 0.50 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 18.2 Open pose
1949 6.9293501710947 -1.26455 -33.6303 9 12 9 0.47 0.50 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 38.3 Open pose
1946 7.2341253755488495 -1.14676 -31.8341 11 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.5 Open pose
1945 8.190803097696365 -1.20616 -31.2214 10 12 10 0.53 0.50 0.40 0.60 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 45.9 Open pose
1948 8.352754565848604 -1.395 -34.3545 16 11 8 0.42 0.33 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 40.1 Open pose
1950 10.32260872090762 -1.47787 -38.8504 14 15 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 55.2 Open pose
1944 11.101108336459667 -0.993802 -24.1175 5 12 10 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 5 protein clashes; high strain Δ 26.4 Open pose
T12 — T12 10 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
2080 5.43529727290073 -0.899153 -21.0407 13 17 15 0.94 0.42 0.50 0.50 - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 46.0 Open pose
2078 5.72617750474478 -1.01408 -22.2016 11 17 15 0.94 0.50 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.6 Open pose
2082 6.707896967070407 -0.95306 -24.6346 12 18 16 1.00 0.42 0.50 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 41.1 Open pose
2077 7.236027629908628 -0.951395 -27.6673 9 16 13 0.81 0.42 0.40 0.50 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 20.6 Open pose
2083 7.4364677837408735 -1.04357 -29.9915 16 15 15 0.94 0.42 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 43.5 Open pose
2079 7.557973534059099 -1.04788 -29.5821 8 17 14 0.88 0.25 0.40 0.50 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 36.7 Open pose
2075 8.533512774415247 -1.07197 -20.1527 10 16 13 0.81 0.50 0.50 0.50 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 50.2 Open pose
2081 9.067324973435559 -1.14702 -29.589 14 14 14 0.88 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 52.5 Open pose
2084 10.0029587700547 -1.09933 -26.5643 13 17 16 1.00 0.58 0.70 0.90 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 43.3 Open pose
2076 10.495597177909964 -0.999051 -26.9445 9 17 14 0.88 0.42 0.50 0.60 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 36.8 Open pose
T21 — T21 10 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
2611 6.093663981989673 -1.04611 -27.9214 13 17 13 0.93 0.33 0.44 0.50 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 56.3 Open pose
2619 7.47192955099834 -0.892317 -18.9751 9 12 10 0.71 0.42 0.44 0.50 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 49.1 Open pose
2615 7.897952123744167 -0.947079 -23.2985 10 15 12 0.86 0.50 0.67 0.62 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.1 Open pose
2610 8.560105549858074 -1.07884 -24.8429 11 15 12 0.86 0.42 0.44 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 49.1 Open pose
2618 8.641412429057167 -0.925655 -26.227 12 17 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 54.9 Open pose
2616 8.779735936129157 -0.923269 -23.05 12 16 13 0.93 0.58 0.67 0.62 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 42.6 Open pose
2613 9.692961274563716 -0.901154 -20.9216 14 14 13 0.93 0.67 0.78 0.88 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 41.4 Open pose
2614 10.434216413583206 -0.970019 -23.8333 13 16 11 0.79 0.67 0.78 0.88 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 43.3 Open pose
2612 12.012578235153534 -0.919665 -23.9389 14 15 12 0.86 0.67 0.78 0.88 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 57.1 Open pose
2617 12.570897429512385 -0.931936 -19.1351 12 16 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 7 clashes; 5 protein clashes; high strain Δ 37.0 Open pose
T14 — T14 10 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
2364 6.2295396317531875 -0.975955 -23.742 7 14 8 0.53 0.00 0.20 0.20 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 53.7 Open pose
2355 6.764994635319981 -0.905288 -18.1166 8 10 6 0.40 0.17 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 53.9 Open pose
2363 7.35940865034636 -0.80857 -25.4456 9 10 7 0.47 0.17 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 43.6 Open pose
2356 7.831486111797295 -0.989873 -21.3665 9 14 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 34.8 Open pose
2357 7.980590544053714 -0.829523 -20.637 12 14 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 45.4 Open pose
2358 8.448303964044678 -0.783971 -19.3556 7 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.4 Open pose
2360 8.708859461467467 -0.821692 -18.9942 9 11 6 0.40 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 38.2 Open pose
2362 9.453217537638405 -0.924583 -20.1765 10 16 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 44.9 Open pose
2361 10.397735414069864 -0.775763 -18.6675 13 12 8 0.53 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 50.4 Open pose
2359 12.0919616081992 -1.08851 -28.813 14 16 9 0.60 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; high strain Δ 31.9 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

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

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ADMET Profile

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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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