FAIRMol

KB_Leish_36

ID 109

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

SMILES: C[C@@H](c1ccc2c(c1)CCCC2)N(C)c1ncc2c(N)[nH+]c(N)nc2n1

Formula: C19H24N7+ | MW: 350.45000000000005

LogP: 2.0795 | TPSA: 108.09

HBA/HBD: 6/2 | RotB: 3

InChIKey: KXSXIFFPCDJUPY-NSHDSACASA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2 P-gp efflux flag

Functional group

Primary amine ×2 Tertiary amine

Ring system

Benzene Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.985528-
DOCK_BASE_INTER_RANK-1.038630-
DOCK_BASE_INTER_RANK-1.319320-
DOCK_BASE_INTER_RANK-0.820976-
DOCK_BASE_INTER_RANK-0.792240-
DOCK_BASE_INTER_RANK-0.803217-
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_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.950169-
DOCK_FINAL_RANK3.105934-
DOCK_FINAL_RANK2.569525-
DOCK_FINAL_RANK5.678254-
DOCK_FINAL_RANK3.831713-
DOCK_FINAL_RANK4.803547-
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:ALA2831-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4101-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
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_OVERLAP0.666948-
DOCK_MAX_CLASH_OVERLAP0.661897-
DOCK_MAX_CLASH_OVERLAP0.666916-
DOCK_MAX_CLASH_OVERLAP0.666827-
DOCK_MAX_CLASH_OVERLAP0.666798-
DOCK_MAX_CLASH_OVERLAP0.666858-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.565477-
DOCK_PRE_RANK2.235142-
DOCK_PRE_RANK2.209617-
DOCK_PRE_RANK5.274402-
DOCK_PRE_RANK3.494361-
DOCK_PRE_RANK4.347860-
DOCK_PRIMARY_POSE_ID658-
DOCK_PRIMARY_POSE_ID3833-
DOCK_PRIMARY_POSE_ID13339-
DOCK_PRIMARY_POSE_ID28599-
DOCK_PRIMARY_POSE_ID42558-
DOCK_PRIMARY_POSE_ID47590-
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_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:THR180;A:THR54;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG342;A:ASN20;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PHE284;A:PRO340;A:SER282;A:SER410;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1ncc2cnc(NCc3ccc4c(c3)CCCC4)nc2[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCORE-25.233600-
DOCK_SCORE-26.852100-
DOCK_SCORE-35.113100-
DOCK_SCORE-21.474100-
DOCK_SCORE-20.591400-
DOCK_SCORE-21.724700-
DOCK_SCORE_INTER-25.623700-
DOCK_SCORE_INTER-27.004400-
DOCK_SCORE_INTER-34.302400-
DOCK_SCORE_INTER-21.345400-
DOCK_SCORE_INTER-20.598300-
DOCK_SCORE_INTER-20.883600-
DOCK_SCORE_INTER_KCAL-6.120118-
DOCK_SCORE_INTER_KCAL-6.449893-
DOCK_SCORE_INTER_KCAL-8.192991-
DOCK_SCORE_INTER_KCAL-5.098263-
DOCK_SCORE_INTER_KCAL-4.919822-
DOCK_SCORE_INTER_KCAL-4.987964-
DOCK_SCORE_INTER_NORM-0.985528-
DOCK_SCORE_INTER_NORM-1.038630-
DOCK_SCORE_INTER_NORM-1.319320-
DOCK_SCORE_INTER_NORM-0.820976-
DOCK_SCORE_INTER_NORM-0.792240-
DOCK_SCORE_INTER_NORM-0.803217-
DOCK_SCORE_INTRA0.390091-
DOCK_SCORE_INTRA0.152302-
DOCK_SCORE_INTRA-0.810676-
DOCK_SCORE_INTRA-0.128752-
DOCK_SCORE_INTRA0.006861-
DOCK_SCORE_INTRA-0.841034-
DOCK_SCORE_INTRA_KCAL0.093172-
DOCK_SCORE_INTRA_KCAL0.036377-
DOCK_SCORE_INTRA_KCAL-0.193627-
DOCK_SCORE_INTRA_KCAL-0.030752-
DOCK_SCORE_INTRA_KCAL0.001639-
DOCK_SCORE_INTRA_KCAL-0.200878-
DOCK_SCORE_INTRA_NORM0.015003-
DOCK_SCORE_INTRA_NORM0.005858-
DOCK_SCORE_INTRA_NORM-0.031180-
DOCK_SCORE_INTRA_NORM-0.004952-
DOCK_SCORE_INTRA_NORM0.000264-
DOCK_SCORE_INTRA_NORM-0.032348-
DOCK_SCORE_KCAL-6.026944-
DOCK_SCORE_KCAL-6.413517-
DOCK_SCORE_KCAL-8.386623-
DOCK_SCORE_KCAL-5.129003-
DOCK_SCORE_KCAL-4.918174-
DOCK_SCORE_KCAL-5.188858-
DOCK_SCORE_NORM-0.970525-
DOCK_SCORE_NORM-1.032770-
DOCK_SCORE_NORM-1.350500-
DOCK_SCORE_NORM-0.825928-
DOCK_SCORE_NORM-0.791977-
DOCK_SCORE_NORM-0.835564-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
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_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
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_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_STRAIN_DELTA18.411536-
DOCK_STRAIN_DELTA26.513197-
DOCK_STRAIN_DELTA17.998474-
DOCK_STRAIN_DELTA18.730867-
DOCK_STRAIN_DELTA17.622536-
DOCK_STRAIN_DELTA19.594773-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS350.20877018809006Da
FORMULAC19H24N7+-
HBA6-
HBD2-
LOGP2.0795-
MOL_WEIGHT350.45000000000005g/mol
QED_SCORE0.7485349169439727-
ROTATABLE_BONDS3-
TPSA108.09A^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
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 2.569525141618116 -35.1131 16 0.84 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 6
native pose available
 3.1059336830861044 -26.8521 16 0.80 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 3.831713010045734 -20.5914 9 0.69 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 3.9501692319057424 -25.2336 15 0.71 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 4
native pose available
 4.803546563768789 -21.7247 7 0.88 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 5.678253723502912 -21.4741 9 0.60 - Best pose
T08 — T08 6 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
486 2.569525141618116 -1.31932 -35.1131 6 16 16 0.84 0.67 0.60 0.60 - no geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 18.0 Open pose
487 2.5706233481366123 -1.21244 -32.7468 6 16 15 0.79 0.50 0.40 0.60 - no geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 18.0 Open pose
485 2.6063318911184816 -1.15151 -31.3019 5 16 15 0.79 0.50 0.40 0.60 - no geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 18.3 Open pose
482 2.746560948394498 -1.24922 -33.3657 4 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 16.8 Open pose
483 3.0881037770074276 -1.16846 -31.7187 4 16 15 0.79 0.50 0.40 0.60 - no geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 16.1 Open pose
484 3.4584880697646083 -1.20344 -32.1171 4 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 16.7 Open pose
T03 — T03 6 poses · report dockmulti_91311c650f2e_T03
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
515 3.1059336830861044 -1.03863 -26.8521 8 19 16 0.80 0.57 0.80 0.80 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 26.5 Open pose
520 3.3538301153175993 -1.08354 -31.3099 4 15 12 0.60 0.14 0.20 0.20 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 31.9 Open pose
516 3.356499595837022 -1.01808 -26.9593 8 18 13 0.65 0.57 0.80 0.80 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 20.6 Open pose
517 4.064825162545956 -1.07948 -31.1184 6 17 13 0.65 0.57 0.80 0.80 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 31.0 Open pose
519 4.251722486273004 -1.105 -31.8661 7 17 13 0.65 0.71 0.80 0.80 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 32.9 Open pose
518 4.4601038974391924 -0.999455 -26.722 8 19 16 0.80 0.57 0.80 0.80 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 27.5 Open 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
471 3.831713010045734 -0.79224 -20.5914 5 13 9 0.69 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 17.6 Open pose
468 4.636093622647474 -0.769462 -22.2181 4 10 8 0.62 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 28.3 Open pose
472 5.396863692971612 -0.903161 -25.3504 6 14 9 0.69 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 29.9 Open pose
470 5.9141819054849005 -0.771259 -22.3003 4 10 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.2 Open pose
467 5.94005831272731 -0.751539 -21.2439 3 10 7 0.54 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.8 Open pose
469 8.234825837583921 -0.726875 -18.3807 2 10 7 0.54 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 23.7 Open pose
T02 — T02 2 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
658 3.9501692319057424 -0.985528 -25.2336 4 15 15 0.71 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 18.4 Open pose
659 5.111686360577248 -0.945538 -24.3472 3 16 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 18.8 Open 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
625 4.803546563768789 -0.803217 -21.7247 5 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 19.6 Open pose
626 5.419036919500527 -0.806911 -21.6887 5 10 5 0.62 0.50 1.00 1.00 - no geometry warning; 15 clashes; 9 protein contact clashes; moderate strain Δ 18.2 Open pose
624 7.0886128301442595 -0.70565 -21.0809 4 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.1 Open pose
623 7.34512433450863 -0.72924 -20.2579 4 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 19.5 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
578 5.678253723502912 -0.820976 -21.4741 6 18 9 0.60 0.17 0.20 0.20 - no geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 18.7 Open pose
579 6.556874896407342 -0.8562 -22.5503 4 19 10 0.67 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 24.1 Open pose
576 8.723183317896952 -0.739238 -19.674 6 12 5 0.33 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 20.7 Open pose
577 9.658071359179605 -0.757797 -20.8286 6 15 6 0.40 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 28.3 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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