FAIRMol

KB_chagas_164

ID 28

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: CN(Cc1cc2ccccc2s1)c1ncc2c(N)nc(N)nc2n1

Formula: C16H15N7S | MW: 337.41200000000003

LogP: 2.4353000000000007 | TPSA: 106.83999999999999

HBA/HBD: 8/2 | RotB: 3

InChIKey: IHKGQGZPMBQGEH-UHFFFAOYSA-N

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 ×2 Gatekeeper aromatic Ionizable base ×2 P-gp efflux flag

Functional group

Primary amine ×2 Tertiary amine

Ring system

Benzene Pyrimidine ×2 Thiophene Benzothiophene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.087250-
DOCK_BASE_INTER_RANK-1.095740-
DOCK_BASE_INTER_RANK-1.061300-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK2.743295-
DOCK_FINAL_RANK2.567204-
DOCK_FINAL_RANK3.865463-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.683403-
DOCK_MAX_CLASH_OVERLAP0.683405-
DOCK_MAX_CLASH_OVERLAP0.683379-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.523999-
DOCK_PRE_RANK2.332398-
DOCK_PRE_RANK3.213701-
DOCK_PRIMARY_POSE_ID789-
DOCK_PRIMARY_POSE_ID3955-
DOCK_PRIMARY_POSE_ID21106-
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_T11-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:SER44;A:THR180;A:TRP47;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL188;A:VAL221-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cncnc4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cncnc4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cncnc4n3)cc2c1-
DOCK_SCORE-25.170600-
DOCK_SCORE-23.629300-
DOCK_SCORE-21.574300-
DOCK_SCORE_INTER-26.094000-
DOCK_SCORE_INTER-26.297900-
DOCK_SCORE_INTER-25.471300-
DOCK_SCORE_INTER_KCAL-6.232448-
DOCK_SCORE_INTER_KCAL-6.281148-
DOCK_SCORE_INTER_KCAL-6.083718-
DOCK_SCORE_INTER_NORM-1.087250-
DOCK_SCORE_INTER_NORM-1.095740-
DOCK_SCORE_INTER_NORM-1.061300-
DOCK_SCORE_INTRA0.923357-
DOCK_SCORE_INTRA2.668560-
DOCK_SCORE_INTRA3.896950-
DOCK_SCORE_INTRA_KCAL0.220540-
DOCK_SCORE_INTRA_KCAL0.637375-
DOCK_SCORE_INTRA_KCAL0.930771-
DOCK_SCORE_INTRA_NORM0.038473-
DOCK_SCORE_INTRA_NORM0.111190-
DOCK_SCORE_INTRA_NORM0.162373-
DOCK_SCORE_KCAL-6.011897-
DOCK_SCORE_KCAL-5.643764-
DOCK_SCORE_KCAL-5.152935-
DOCK_SCORE_NORM-1.048770-
DOCK_SCORE_NORM-0.984555-
DOCK_SCORE_NORM-0.898931-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC16H15N7S-
DOCK_SOURCE_FORMULAC16H15N7S-
DOCK_SOURCE_FORMULAC16H15N7S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_LOGP2.435300-
DOCK_SOURCE_LOGP2.435300-
DOCK_SOURCE_LOGP2.435300-
DOCK_SOURCE_MW337.412000-
DOCK_SOURCE_MW337.412000-
DOCK_SOURCE_MW337.412000-
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_TPSA106.840000-
DOCK_SOURCE_TPSA106.840000-
DOCK_SOURCE_TPSA106.840000-
DOCK_STRAIN_DELTA15.654933-
DOCK_STRAIN_DELTA15.913434-
DOCK_STRAIN_DELTA22.862703-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT11-
EXACT_MASS337.11096448000006Da
FORMULAC16H15N7S-
HBA8-
HBD2-
LOGP2.4353000000000007-
MOL_WEIGHT337.41200000000003g/mol
QED_SCORE0.5909736601757858-
ROTATABLE_BONDS3-
TPSA106.83999999999999A^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
T03 T03 dockmulti_91311c650f2e_T03 3
native pose available
 2.5672039559790862 -23.6293 11 0.55 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 3
native pose available
 2.7432954351345193 -25.1706 17 0.81 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 2
native pose available
 3.865463360881475 -21.5743 11 0.61 - Best pose
T03 — T03 3 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
637 2.5672039559790862 -1.09574 -23.6293 9 18 11 0.55 0.57 0.80 0.80 - no geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 15.9 Open pose
638 2.6296410864150035 -1.1164 -23.2172 6 17 14 0.70 0.57 0.80 0.80 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 24.5 Open pose
636 3.9866736171028982 -1.12236 -21.9231 11 16 14 0.70 0.71 0.80 0.80 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 22.5 Open pose
T02 — T02 3 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
789 2.7432954351345193 -1.08725 -25.1706 4 17 17 0.81 0.00 0.00 0.20 - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.7 Open pose
790 3.032726691043519 -1.04896 -25.2603 3 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 16.2 Open pose
788 5.138745413827386 -1.1223 -25.4623 2 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 17.1 Open pose
T11 — T11 2 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
590 3.865463360881475 -1.0613 -21.5743 3 11 11 0.61 0.20 0.40 0.25 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 22.9 Open pose
591 4.71655630422342 -0.985426 -21.1748 4 13 13 0.72 0.20 0.40 0.25 - no geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 17.9 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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