FAIRMol

KB_chagas_164

ID 1112

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: CN(Cc1cc2ccccc2s1)c1ncc2c(N)[nH+]c(N)nc2n1

Formula: C16H16N7S+ | MW: 338.4200000000001

LogP: 1.8543999999999998 | TPSA: 108.09

HBA/HBD: 7/2 | RotB: 3

InChIKey: IHKGQGZPMBQGEH-UHFFFAOYSA-O

Recognized patterns

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

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 Thiophene Benzothiophene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.096600-
DOCK_BASE_INTER_RANK-1.215600-
DOCK_BASE_INTER_RANK-1.326530-
DOCK_BASE_INTER_RANK-0.913793-
DOCK_BASE_INTER_RANK-0.881920-
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_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.599088-
DOCK_FINAL_RANK2.442909-
DOCK_FINAL_RANK2.477259-
DOCK_FINAL_RANK3.289821-
DOCK_FINAL_RANK4.199596-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
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_OVERLAP0.666550-
DOCK_MAX_CLASH_OVERLAP0.661377-
DOCK_MAX_CLASH_OVERLAP0.661419-
DOCK_MAX_CLASH_OVERLAP0.666657-
DOCK_MAX_CLASH_OVERLAP0.666603-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK2.608286-
DOCK_PRE_RANK2.400335-
DOCK_PRE_RANK2.358204-
DOCK_PRE_RANK2.436091-
DOCK_PRE_RANK3.983151-
DOCK_PRIMARY_POSE_ID9060-
DOCK_PRIMARY_POSE_ID10899-
DOCK_PRIMARY_POSE_ID13439-
DOCK_PRIMARY_POSE_ID42682-
DOCK_PRIMARY_POSE_ID47736-
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_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110-
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_SCAFFOLDc1ccc2sc(CNc3ncc4c[nH+]cnc4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cnc[nH+]c4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cnc[nH+]c4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4c[nH+]cnc4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4c[nH+]cnc4n3)cc2c1-
DOCK_SCORE-22.080400-
DOCK_SCORE-27.810200-
DOCK_SCORE-31.114800-
DOCK_SCORE-18.931800-
DOCK_SCORE-20.645300-
DOCK_SCORE_INTER-26.318500-
DOCK_SCORE_INTER-29.174400-
DOCK_SCORE_INTER-31.836700-
DOCK_SCORE_INTER-21.931000-
DOCK_SCORE_INTER-21.166100-
DOCK_SCORE_INTER_KCAL-6.286068-
DOCK_SCORE_INTER_KCAL-6.968189-
DOCK_SCORE_INTER_KCAL-7.604068-
DOCK_SCORE_INTER_KCAL-5.238132-
DOCK_SCORE_INTER_KCAL-5.055438-
DOCK_SCORE_INTER_NORM-1.096600-
DOCK_SCORE_INTER_NORM-1.215600-
DOCK_SCORE_INTER_NORM-1.326530-
DOCK_SCORE_INTER_NORM-0.913793-
DOCK_SCORE_INTER_NORM-0.881920-
DOCK_SCORE_INTRA4.193990-
DOCK_SCORE_INTRA1.364120-
DOCK_SCORE_INTRA0.721886-
DOCK_SCORE_INTRA2.999220-
DOCK_SCORE_INTRA0.520789-
DOCK_SCORE_INTRA_KCAL1.001718-
DOCK_SCORE_INTRA_KCAL0.325815-
DOCK_SCORE_INTRA_KCAL0.172420-
DOCK_SCORE_INTRA_KCAL0.716352-
DOCK_SCORE_INTRA_KCAL0.124388-
DOCK_SCORE_INTRA_NORM0.174750-
DOCK_SCORE_INTRA_NORM0.056838-
DOCK_SCORE_INTRA_NORM0.030079-
DOCK_SCORE_INTRA_NORM0.124967-
DOCK_SCORE_INTRA_NORM0.021700-
DOCK_SCORE_KCAL-5.273815-
DOCK_SCORE_KCAL-6.642355-
DOCK_SCORE_KCAL-7.431646-
DOCK_SCORE_KCAL-4.521785-
DOCK_SCORE_KCAL-4.931047-
DOCK_SCORE_NORM-0.920018-
DOCK_SCORE_NORM-1.158760-
DOCK_SCORE_NORM-1.296450-
DOCK_SCORE_NORM-0.788826-
DOCK_SCORE_NORM-0.860220-
DOCK_SCORE_RESTR0.044035-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.001835-
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_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_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_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
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_STRAIN_DELTA28.513363-
DOCK_STRAIN_DELTA12.709569-
DOCK_STRAIN_DELTA13.984238-
DOCK_STRAIN_DELTA26.228830-
DOCK_STRAIN_DELTA15.607416-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS338.11824093209003Da
FORMULAC16H16N7S+-
HBA7-
HBD2-
LOGP1.8543999999999998-
MOL_WEIGHT338.4200000000001g/mol
QED_SCORE0.5900600213288766-
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
T07 T07 dockmulti_91311c650f2e_T07 1
native pose available
 2.4429091413524353 -27.8102 13 0.68 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 2
native pose available
 2.477258638076515 -31.1148 13 0.68 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 2
native pose available
 3.2898213049030876 -18.9318 8 0.62 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 3.5990878484472733 -22.0804 14 0.67 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 3
native pose available
 4.199595594867362 -20.6453 7 0.88 - Best pose
T07 — T07 1 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
461 2.4429091413524353 -1.2156 -27.8102 7 14 13 0.68 0.50 0.40 0.40 - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 12.7 Open pose
T08 — T08 2 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
586 2.477258638076515 -1.32653 -31.1148 5 13 13 0.68 0.67 0.60 0.60 - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 14.0 Open pose
587 7.899774253009739 -1.34406 -32.047 6 18 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 17.7 Open pose
T18 — T18 2 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
595 3.2898213049030876 -0.913793 -18.9318 6 10 8 0.62 - - - - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 26.2 Open pose
594 4.902357255622836 -0.985905 -19.201 5 10 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 23.4 Open pose
T06 — T06 2 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
481 3.5990878484472733 -1.0966 -22.0804 4 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 28.5 Open pose
480 3.7472200527594937 -1.09092 -22.0019 3 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 25.3 Open pose
T20 — T20 3 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
771 4.199595594867362 -0.88192 -20.6453 5 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 15.6 Open pose
769 5.384415371639616 -0.777207 -18.9415 4 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 13.4 Open pose
770 5.814892802610593 -0.775418 -16.6275 4 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 19.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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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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