FAIRMol

KB_Leish_38

ID 97

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: C[N@@H+](Cc1nc2ccc(C(=O)NCC3CCCCC3)cc2[nH]1)[C@H]1CCCc2cccnc21

Formula: C26H34N5O+ | MW: 432.59200000000027

LogP: 3.3603000000000014 | TPSA: 75.11

HBA/HBD: 3/3 | RotB: 6

InChIKey: WIUYJVNXGQVLEG-QHCPKHFHSA-O

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

Benzene Pyridine Benzimidazole Imidazole Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.740854-
DOCK_BASE_INTER_RANK-1.081400-
DOCK_BASE_INTER_RANK-0.775754-
DOCK_BASE_INTER_RANK-0.646670-
DOCK_BASE_INTER_RANK-0.604346-
DOCK_BASE_INTER_RANK-0.542849-
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_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.795739-
DOCK_FINAL_RANK3.988941-
DOCK_FINAL_RANK5.192012-
DOCK_FINAL_RANK6.006345-
DOCK_FINAL_RANK4.179225-
DOCK_FINAL_RANK4.207954-
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:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
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_OVERLAP0.644051-
DOCK_MAX_CLASH_OVERLAP0.643573-
DOCK_MAX_CLASH_OVERLAP0.645273-
DOCK_MAX_CLASH_OVERLAP0.636617-
DOCK_MAX_CLASH_OVERLAP0.645236-
DOCK_MAX_CLASH_OVERLAP0.644010-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT14-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK3.018070-
DOCK_PRE_RANK3.526948-
DOCK_PRE_RANK4.535978-
DOCK_PRE_RANK5.442847-
DOCK_PRE_RANK3.945247-
DOCK_PRE_RANK3.973840-
DOCK_PRIMARY_POSE_ID660-
DOCK_PRIMARY_POSE_ID13356-
DOCK_PRIMARY_POSE_ID20971-
DOCK_PRIMARY_POSE_ID23361-
DOCK_PRIMARY_POSE_ID35052-
DOCK_PRIMARY_POSE_ID42566-
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_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASN193;A:GLN124;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:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:ILE339;A:LEU17;A:LYS108;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(NCC1CCCCC1)c1ccc2nc(C[NH2+]C3CCCc4cccnc43)[nH]c2c1-
DOCK_SCAFFOLDO=C(NCC1CCCCC1)c1ccc2[nH+]c(CNC3CCCc4cccnc43)[nH]c2c1-
DOCK_SCAFFOLDO=C(NCC1CCCCC1)c1ccc2nc(C[NH2+]C3CCCc4cccnc43)[nH]c2c1-
DOCK_SCAFFOLDO=C(NCC1CCCCC1)c1ccc2[nH]c(C[NH2+]C3CCCc4cccnc43)nc2c1-
DOCK_SCAFFOLDO=C(NCC1CCCCC1)c1ccc2nc(C[NH2+]C3CCCc4cccnc43)[nH]c2c1-
DOCK_SCAFFOLDO=C(NCC1CCCCC1)c1ccc2nc(C[NH2+]C3CCCc4cccnc43)[nH]c2c1-
DOCK_SCORE-23.478700-
DOCK_SCORE-35.964600-
DOCK_SCORE-12.074700-
DOCK_SCORE-16.028100-
DOCK_SCORE-12.672400-
DOCK_SCORE-17.668000-
DOCK_SCORE_INTER-23.707300-
DOCK_SCORE_INTER-34.604900-
DOCK_SCORE_INTER-24.824100-
DOCK_SCORE_INTER-20.693400-
DOCK_SCORE_INTER-19.339100-
DOCK_SCORE_INTER-17.371200-
DOCK_SCORE_INTER_KCAL-5.662394-
DOCK_SCORE_INTER_KCAL-8.265242-
DOCK_SCORE_INTER_KCAL-5.929137-
DOCK_SCORE_INTER_KCAL-4.942536-
DOCK_SCORE_INTER_KCAL-4.619067-
DOCK_SCORE_INTER_KCAL-4.149042-
DOCK_SCORE_INTER_NORM-0.740854-
DOCK_SCORE_INTER_NORM-1.081400-
DOCK_SCORE_INTER_NORM-0.775754-
DOCK_SCORE_INTER_NORM-0.646670-
DOCK_SCORE_INTER_NORM-0.604346-
DOCK_SCORE_INTER_NORM-0.542849-
DOCK_SCORE_INTRA0.228608-
DOCK_SCORE_INTRA-1.359690-
DOCK_SCORE_INTRA12.749400-
DOCK_SCORE_INTRA4.665350-
DOCK_SCORE_INTRA6.666640-
DOCK_SCORE_INTRA-0.296853-
DOCK_SCORE_INTRA_KCAL0.054602-
DOCK_SCORE_INTRA_KCAL-0.324757-
DOCK_SCORE_INTRA_KCAL3.045143-
DOCK_SCORE_INTRA_KCAL1.114300-
DOCK_SCORE_INTRA_KCAL1.592300-
DOCK_SCORE_INTRA_KCAL-0.070902-
DOCK_SCORE_INTRA_NORM0.007144-
DOCK_SCORE_INTRA_NORM-0.042490-
DOCK_SCORE_INTRA_NORM0.398420-
DOCK_SCORE_INTRA_NORM0.145792-
DOCK_SCORE_INTRA_NORM0.208332-
DOCK_SCORE_INTRA_NORM-0.009277-
DOCK_SCORE_KCAL-5.607794-
DOCK_SCORE_KCAL-8.590001-
DOCK_SCORE_KCAL-2.883994-
DOCK_SCORE_KCAL-3.828248-
DOCK_SCORE_KCAL-3.026752-
DOCK_SCORE_KCAL-4.219931-
DOCK_SCORE_NORM-0.733710-
DOCK_SCORE_NORM-1.123890-
DOCK_SCORE_NORM-0.377335-
DOCK_SCORE_NORM-0.500878-
DOCK_SCORE_NORM-0.396014-
DOCK_SCORE_NORM-0.552126-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC26H34N5O+-
DOCK_SOURCE_FORMULAC26H34N5O+-
DOCK_SOURCE_FORMULAC26H34N5O+-
DOCK_SOURCE_FORMULAC26H34N5O+-
DOCK_SOURCE_FORMULAC26H34N5O+-
DOCK_SOURCE_FORMULAC26H34N5O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
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_LOGP3.360300-
DOCK_SOURCE_LOGP4.196500-
DOCK_SOURCE_LOGP3.360300-
DOCK_SOURCE_LOGP3.360300-
DOCK_SOURCE_LOGP3.360300-
DOCK_SOURCE_LOGP3.360300-
DOCK_SOURCE_MW432.592000-
DOCK_SOURCE_MW432.592000-
DOCK_SOURCE_MW432.592000-
DOCK_SOURCE_MW432.592000-
DOCK_SOURCE_MW432.592000-
DOCK_SOURCE_MW432.592000-
DOCK_SOURCE_NAMEKB_Leish_38-
DOCK_SOURCE_NAMEKB_Leish_38-
DOCK_SOURCE_NAMEKB_Leish_38-
DOCK_SOURCE_NAMEKB_Leish_38-
DOCK_SOURCE_NAMEKB_Leish_38-
DOCK_SOURCE_NAMEKB_Leish_38-
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_TPSA75.110000-
DOCK_SOURCE_TPSA75.160000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_STRAIN_DELTA24.961147-
DOCK_STRAIN_DELTA19.699887-
DOCK_STRAIN_DELTA22.933911-
DOCK_STRAIN_DELTA21.391644-
DOCK_STRAIN_DELTA15.899640-
DOCK_STRAIN_DELTA15.901905-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS432.27578712809003Da
FORMULAC26H34N5O+-
HBA3-
HBD3-
LOGP3.3603000000000014-
MOL_WEIGHT432.59200000000027g/mol
QED_SCORE0.5591318708277466-
ROTATABLE_BONDS6-
TPSA75.11A^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
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 3.795738511824096 -23.4787 14 0.67 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 14
native pose available
 3.988941166107284 -35.9646 13 0.68 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 4.179224967531099 -12.6724 5 0.42 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 10
native pose available
 4.2079538946262245 -17.668 8 0.62 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 12
native pose available
 5.192012366469978 -12.0747 16 0.89 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 4
native pose available
 6.006345263291581 -16.0281 15 0.94 - Best 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
660 3.795738511824096 -0.740854 -23.4787 0 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 25.0 Open pose
663 4.549679996003226 -0.701548 -15.3531 2 16 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 31.0 Open pose
662 7.7995268447585575 -0.845584 -20.7847 2 17 14 0.67 0.40 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 53.5 Open pose
661 56.14791273038879 -0.684951 -16.8307 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
T08 — T08 14 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
503 3.988941166107284 -1.0814 -35.9646 4 17 13 0.68 0.50 0.60 0.60 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 19.7 Open pose
494 3.9976456355938614 -0.955068 -26.488 6 15 12 0.63 0.50 0.40 0.60 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 19.6 Open pose
493 4.278584422778635 -0.978743 -32.4276 5 16 13 0.68 0.33 0.40 0.60 - no geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 14.7 Open pose
502 4.390430401900558 -0.817173 -23.4263 5 15 12 0.63 0.50 0.40 0.60 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 30.9 Open pose
504 4.870768241917139 -0.925958 -24.4767 5 19 15 0.79 0.33 0.40 0.40 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 29.0 Open pose
498 5.0288508018692 -0.833404 -25.0908 5 17 13 0.68 0.50 0.40 0.40 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 28.8 Open pose
501 5.083427611412111 -0.845133 -25.8109 8 18 14 0.74 0.33 0.40 0.40 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 26.4 Open pose
499 5.5262845155147895 -1.05537 -29.5064 5 17 13 0.68 0.33 0.40 0.40 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 38.9 Open pose
497 5.879973529956362 -0.885559 -27.3225 3 17 13 0.68 0.00 0.40 0.40 - no geometry warning; 13 clashes; 12 protein contact clashes; moderate strain Δ 17.6 Open pose
495 6.699382192987704 -1.01614 -27.3564 9 16 13 0.68 0.33 0.40 0.40 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 40.4 Open pose
491 6.306263210122003 -1.16661 -35.1801 5 16 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 24.7 Open pose
492 7.366123557755595 -0.900503 -24.7239 4 17 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 24.4 Open pose
496 55.884180783345265 -1.04868 -28.066 5 16 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
500 58.01169473496874 -0.954019 -21.1319 3 17 13 0.68 0.17 0.20 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
T16 — T16 4 poses · report dockmulti_91311c650f2e_T16
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
411 4.179224967531099 -0.604346 -12.6724 3 14 5 0.42 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 15.9 Open pose
412 5.26404058431113 -0.625733 -20.5562 5 16 11 0.92 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 24.0 Open pose
413 6.793166012602316 -0.555856 -18.9206 4 12 4 0.33 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 28.3 Open pose
410 56.53988120423411 -0.692771 -20.0878 1 16 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T18 — T18 10 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
479 4.2079538946262245 -0.542849 -17.668 2 11 8 0.62 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.9 Open pose
474 4.721705757086878 -0.608148 -20.3689 1 12 8 0.62 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 26.4 Open pose
473 5.1913572471149765 -0.631877 -17.7249 4 15 10 0.77 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 25.7 Open pose
482 5.230282650644279 -0.633956 -20.8965 2 11 8 0.62 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 21.2 Open pose
478 5.405302461155027 -0.526514 -17.1768 3 14 8 0.62 - - - - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 21.4 Open pose
477 5.565773021984288 -0.544493 -16.8233 2 14 7 0.54 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 20.9 Open pose
480 6.004671401610363 -0.524919 -10.4028 3 11 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.7 Open pose
476 7.235579660408884 -0.572884 -14.2935 4 11 7 0.54 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 24.0 Open pose
481 56.414522399412526 -0.592491 -21.0329 0 11 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
475 59.350383609744604 -0.658859 -15.7459 6 15 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
T11 — T11 12 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
455 5.192012366469978 -0.775754 -12.0747 4 20 16 0.89 0.40 0.40 0.50 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 22.9 Open pose
449 5.29145744783457 -0.730922 -17.6053 2 19 12 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 21.5 Open pose
452 6.959601631747587 -0.79477 -20.0681 3 20 13 0.72 0.40 0.40 0.50 - no geometry warning; 12 clashes; 15 protein contact clashes; high strain Δ 23.4 Open pose
457 5.315690621468081 -0.840953 -27.1211 5 19 16 0.89 0.60 0.60 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 17.3 Open pose
451 5.494711029650935 -0.72837 -18.6427 5 19 16 0.89 0.40 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 28.5 Open pose
446 6.211212866437372 -0.779262 -23.9659 4 17 15 0.83 0.20 0.20 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 15.0 Open pose
448 6.266014492426665 -0.75355 -23.8291 5 16 15 0.83 0.60 0.60 0.75 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.2 Open pose
454 7.104314659679892 -0.848874 -26.1661 6 18 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 19.4 Open pose
447 7.138670824976789 -0.711041 -21.9002 2 16 15 0.83 0.20 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 14.7 Open pose
453 8.055687506671333 -0.775982 -22.1983 5 16 15 0.83 0.60 0.60 0.75 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 40.3 Open pose
450 57.345380226195864 -0.799503 -25.7211 3 16 13 0.72 0.60 0.60 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
456 58.3588014707584 -0.792057 -23.3039 6 17 14 0.78 0.60 0.60 1.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
T12 — T12 4 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
418 6.006345263291581 -0.64667 -16.0281 2 17 15 0.94 0.17 0.20 0.20 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 21.4 Open pose
420 6.2264629756072445 -0.727164 -18.7076 7 16 14 0.88 0.50 0.40 0.40 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 40.1 Open pose
419 5.149244096415285 -0.825168 -25.986 3 17 14 0.88 0.25 0.30 0.30 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 16.6 Open pose
417 56.477732338612455 -0.767074 -22.4594 3 17 15 0.94 0.25 0.30 0.30 - yes excluded; geometry warning; 12 clashes; 1 protein clash 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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⚗ AI Structural Analysis

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