FAIRMol

OHD_Leishmania_480

ID 317

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: O=C(c1cccnc1)N1N=C(c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)C[C@@H]1c1cccnc1

Formula: C26H19Cl2N5O3S | MW: 552.4430000000001

LogP: 5.575700000000004 | TPSA: 104.62

HBA/HBD: 6/1 | RotB: 6

InChIKey: LVGCBKBDJJMEQW-XMMPIXPASA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere N-Methyl amide H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Lactam Sulfonamide Chlorine ×2 Imine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.786500-
DOCK_BASE_INTER_RANK-0.901314-
DOCK_BASE_INTER_RANK-0.773478-
DOCK_BASE_INTER_RANK-0.636513-
DOCK_BASE_INTER_RANK-0.551209-
DOCK_BASE_INTER_RANK-0.517844-
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_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.667270-
DOCK_FINAL_RANK6.307013-
DOCK_FINAL_RANK6.382994-
DOCK_FINAL_RANK9.963520-
DOCK_FINAL_RANK7.119271-
DOCK_FINAL_RANK5.587417-
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:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
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_OVERLAP0.652804-
DOCK_MAX_CLASH_OVERLAP0.652839-
DOCK_MAX_CLASH_OVERLAP0.652732-
DOCK_MAX_CLASH_OVERLAP0.653113-
DOCK_MAX_CLASH_OVERLAP0.652823-
DOCK_MAX_CLASH_OVERLAP0.653030-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK5.105419-
DOCK_PRE_RANK5.976304-
DOCK_PRE_RANK5.975230-
DOCK_PRE_RANK8.215668-
DOCK_PRE_RANK6.272392-
DOCK_PRE_RANK4.838945-
DOCK_PRIMARY_POSE_ID121-
DOCK_PRIMARY_POSE_ID10569-
DOCK_PRIMARY_POSE_ID12995-
DOCK_PRIMARY_POSE_ID28153-
DOCK_PRIMARY_POSE_ID30900-
DOCK_PRIMARY_POSE_ID47123-
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_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ARG74;B:ASN245;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG472;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:SER470;A:THR463;A:THR473-
DOCK_SCAFFOLDO=C(c1cccnc1)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1cccnc1-
DOCK_SCAFFOLDO=C(c1cccnc1)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1cccnc1-
DOCK_SCAFFOLDO=C(c1cccnc1)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1cccnc1-
DOCK_SCAFFOLDO=C(c1cccnc1)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1cccnc1-
DOCK_SCAFFOLDO=C(c1cccnc1)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1cccnc1-
DOCK_SCAFFOLDO=C(c1cccnc1)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1cccnc1-
DOCK_SCORE-24.100600-
DOCK_SCORE-31.597600-
DOCK_SCORE-25.802600-
DOCK_SCORE-17.085400-
DOCK_SCORE-15.815200-
DOCK_SCORE-19.598000-
DOCK_SCORE_INTER-29.100500-
DOCK_SCORE_INTER-33.348600-
DOCK_SCORE_INTER-28.618700-
DOCK_SCORE_INTER-23.551000-
DOCK_SCORE_INTER-20.394700-
DOCK_SCORE_INTER-19.160200-
DOCK_SCORE_INTER_KCAL-6.950538-
DOCK_SCORE_INTER_KCAL-7.965180-
DOCK_SCORE_INTER_KCAL-6.835462-
DOCK_SCORE_INTER_KCAL-5.625062-
DOCK_SCORE_INTER_KCAL-4.871193-
DOCK_SCORE_INTER_KCAL-4.576337-
DOCK_SCORE_INTER_NORM-0.786500-
DOCK_SCORE_INTER_NORM-0.901314-
DOCK_SCORE_INTER_NORM-0.773478-
DOCK_SCORE_INTER_NORM-0.636513-
DOCK_SCORE_INTER_NORM-0.551209-
DOCK_SCORE_INTER_NORM-0.517844-
DOCK_SCORE_INTRA4.999900-
DOCK_SCORE_INTRA1.751060-
DOCK_SCORE_INTRA2.816120-
DOCK_SCORE_INTRA6.465520-
DOCK_SCORE_INTRA4.579530-
DOCK_SCORE_INTRA-0.607973-
DOCK_SCORE_INTRA_KCAL1.194206-
DOCK_SCORE_INTRA_KCAL0.418234-
DOCK_SCORE_INTRA_KCAL0.672619-
DOCK_SCORE_INTRA_KCAL1.544264-
DOCK_SCORE_INTRA_KCAL1.093802-
DOCK_SCORE_INTRA_KCAL-0.145212-
DOCK_SCORE_INTRA_NORM0.135132-
DOCK_SCORE_INTRA_NORM0.047326-
DOCK_SCORE_INTRA_NORM0.076111-
DOCK_SCORE_INTRA_NORM0.174744-
DOCK_SCORE_INTRA_NORM0.123771-
DOCK_SCORE_INTRA_NORM-0.016432-
DOCK_SCORE_KCAL-5.756332-
DOCK_SCORE_KCAL-7.546960-
DOCK_SCORE_KCAL-6.162848-
DOCK_SCORE_KCAL-4.080779-
DOCK_SCORE_KCAL-3.777397-
DOCK_SCORE_KCAL-4.680904-
DOCK_SCORE_NORM-0.651367-
DOCK_SCORE_NORM-0.853988-
DOCK_SCORE_NORM-0.697367-
DOCK_SCORE_NORM-0.461769-
DOCK_SCORE_NORM-0.427438-
DOCK_SCORE_NORM-0.529675-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.170235-
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_NORM0.004601-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC26H19Cl2N5O3S-
DOCK_SOURCE_FORMULAC26H19Cl2N5O3S-
DOCK_SOURCE_FORMULAC26H19Cl2N5O3S-
DOCK_SOURCE_FORMULAC26H19Cl2N5O3S-
DOCK_SOURCE_FORMULAC26H19Cl2N5O3S-
DOCK_SOURCE_FORMULAC26H19Cl2N5O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
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_LOGP5.575700-
DOCK_SOURCE_LOGP5.575700-
DOCK_SOURCE_LOGP5.575700-
DOCK_SOURCE_LOGP5.575700-
DOCK_SOURCE_LOGP5.575700-
DOCK_SOURCE_LOGP5.575700-
DOCK_SOURCE_MW552.443000-
DOCK_SOURCE_MW552.443000-
DOCK_SOURCE_MW552.443000-
DOCK_SOURCE_MW552.443000-
DOCK_SOURCE_MW552.443000-
DOCK_SOURCE_MW552.443000-
DOCK_SOURCE_NAMEOHD_Leishmania_480-
DOCK_SOURCE_NAMEOHD_Leishmania_480-
DOCK_SOURCE_NAMEOHD_Leishmania_480-
DOCK_SOURCE_NAMEOHD_Leishmania_480-
DOCK_SOURCE_NAMEOHD_Leishmania_480-
DOCK_SOURCE_NAMEOHD_Leishmania_480-
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_TPSA104.620000-
DOCK_SOURCE_TPSA104.620000-
DOCK_SOURCE_TPSA104.620000-
DOCK_SOURCE_TPSA104.620000-
DOCK_SOURCE_TPSA104.620000-
DOCK_SOURCE_TPSA104.620000-
DOCK_STRAIN_DELTA21.364192-
DOCK_STRAIN_DELTA17.511816-
DOCK_STRAIN_DELTA18.796076-
DOCK_STRAIN_DELTA41.130870-
DOCK_STRAIN_DELTA26.114643-
DOCK_STRAIN_DELTA24.474519-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS551.0585658279999Da
FORMULAC26H19Cl2N5O3S-
HBA6-
HBD1-
LOGP5.575700000000004-
MOL_WEIGHT552.4430000000001g/mol
QED_SCORE0.33663825885063264-
ROTATABLE_BONDS6-
TPSA104.62A^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 4
native pose available
 5.587416605055933 -19.598 6 0.75 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 5.667270276886944 -24.1006 16 0.76 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 4
native pose available
 6.307012846604738 -31.5976 15 0.79 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 6.382994348494224 -25.8026 11 0.58 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 7.119271038412155 -15.8152 10 0.77 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 9.96352026228432 -17.0854 8 0.53 - Best pose
T20 — T20 4 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
158 5.587416605055933 -0.517844 -19.598 4 15 6 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 24.5 Open pose
156 5.937669063319742 -0.565382 -19.6431 3 16 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 21.1 Open pose
157 8.6076988519877 -0.503016 -18.1486 6 14 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 29.2 Open pose
159 8.96580769477534 -0.595766 -21.543 5 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 22.1 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
121 5.667270276886944 -0.7865 -24.1006 2 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 21.4 Open pose
122 6.956016934990709 -0.800955 -26.2534 3 19 15 0.71 0.20 0.40 0.40 - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 30.1 Open pose
123 7.7483350158359094 -0.744352 -27.9909 1 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 20.5 Open pose
124 9.840405290366467 -0.710257 -23.9882 2 21 16 0.76 0.20 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 27.3 Open pose
T07 — T07 4 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
131 6.307012846604738 -0.901314 -31.5976 5 17 15 0.79 0.17 0.20 0.40 - no geometry warning; 14 clashes; 13 protein contact clashes; moderate strain Δ 17.5 Open pose
134 6.846316942572459 -0.748384 -26.9946 1 17 16 0.84 0.00 0.00 0.20 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 23.2 Open pose
133 9.24243102146462 -0.893866 -31.8275 3 17 15 0.79 0.17 0.20 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 29.2 Open pose
132 10.151255150664152 -0.938147 -31.4622 5 17 15 0.79 0.17 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 26.7 Open pose
T08 — T08 4 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
142 6.382994348494224 -0.773478 -25.8026 2 14 11 0.58 0.00 0.20 0.20 - no geometry warning; 15 clashes; 12 protein contact clashes; moderate strain Δ 18.8 Open pose
143 9.643728377937702 -0.780698 -28.2201 0 14 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 25.5 Open pose
145 10.059577142446992 -0.961909 -34.6797 6 19 15 0.79 0.00 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 26.2 Open pose
144 12.892570660312137 -0.805227 -26.3325 1 17 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 27.7 Open pose
T15 — T15 4 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
58 7.119271038412155 -0.551209 -15.8152 4 11 10 0.77 - - - - no geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 26.1 Open pose
59 7.257122895383278 -0.648063 -22.1081 6 13 9 0.69 - - - - no geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 23.3 Open pose
60 9.406537947436496 -0.602267 -22.4837 4 15 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 25.9 Open pose
61 11.120367863215355 -0.674628 -22.067 4 15 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 25.5 Open pose
T14 — T14 4 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
132 9.96352026228432 -0.636513 -17.0854 6 14 8 0.53 0.00 0.00 0.00 - no geometry warning; 20 clashes; 16 protein contact clashes; high strain Δ 41.1 Open pose
130 7.131209958769979 -0.541226 -21.0962 6 15 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 16.8 Open pose
133 11.687455401746584 -0.666768 -25.3827 4 16 8 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 20.7 Open pose
131 13.159373650829405 -0.576407 -16.4531 5 15 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 18 clashes; 4 protein clashes; high strain Δ 31.6 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.

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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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