FAIRMol

Z19223142

ID 179

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21

Formula: C25H20N4OS | MW: 424.5290000000002

LogP: 4.887000000000003 | TPSA: 58.980000000000004

HBA/HBD: 5/- | RotB: 5

InChIKey: VYWVGJDFMVEDFJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O Gatekeeper aromatic ×3 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam Sulfide

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.923570-
DOCK_BASE_INTER_RANK-0.969583-
DOCK_BASE_INTER_RANK-0.636247-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.487984-
DOCK_FINAL_RANK3.884687-
DOCK_FINAL_RANK3.685301-
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:ARG141-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE3391-
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:LEU681-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.722508-
DOCK_MAX_CLASH_OVERLAP0.722563-
DOCK_MAX_CLASH_OVERLAP0.722510-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.055703-
DOCK_PRE_RANK3.407832-
DOCK_PRE_RANK3.412774-
DOCK_PRIMARY_POSE_ID3025-
DOCK_PRIMARY_POSE_ID12371-
DOCK_PRIMARY_POSE_ID44463-
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_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21-
DOCK_SCORE-27.940400-
DOCK_SCORE-29.752400-
DOCK_SCORE-18.754100-
DOCK_SCORE_INTER-28.630700-
DOCK_SCORE_INTER-30.057100-
DOCK_SCORE_INTER-19.723600-
DOCK_SCORE_INTER_KCAL-6.838328-
DOCK_SCORE_INTER_KCAL-7.179018-
DOCK_SCORE_INTER_KCAL-4.710903-
DOCK_SCORE_INTER_NORM-0.923570-
DOCK_SCORE_INTER_NORM-0.969583-
DOCK_SCORE_INTER_NORM-0.636247-
DOCK_SCORE_INTRA0.690301-
DOCK_SCORE_INTRA0.304633-
DOCK_SCORE_INTRA0.969532-
DOCK_SCORE_INTRA_KCAL0.164876-
DOCK_SCORE_INTRA_KCAL0.072760-
DOCK_SCORE_INTRA_KCAL0.231569-
DOCK_SCORE_INTRA_NORM0.022268-
DOCK_SCORE_INTRA_NORM0.009827-
DOCK_SCORE_INTRA_NORM0.031275-
DOCK_SCORE_KCAL-6.673453-
DOCK_SCORE_KCAL-7.106242-
DOCK_SCORE_KCAL-4.479342-
DOCK_SCORE_NORM-0.901303-
DOCK_SCORE_NORM-0.959756-
DOCK_SCORE_NORM-0.604971-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC25H20N4OS-
DOCK_SOURCE_FORMULAC25H20N4OS-
DOCK_SOURCE_FORMULAC25H20N4OS-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.887000-
DOCK_SOURCE_LOGP4.887000-
DOCK_SOURCE_LOGP4.887000-
DOCK_SOURCE_MW424.529000-
DOCK_SOURCE_MW424.529000-
DOCK_SOURCE_MW424.529000-
DOCK_SOURCE_NAMEZ19223142-
DOCK_SOURCE_NAMEZ19223142-
DOCK_SOURCE_NAMEZ19223142-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA58.980000-
DOCK_SOURCE_TPSA58.980000-
DOCK_SOURCE_TPSA58.980000-
DOCK_STRAIN_DELTA19.204675-
DOCK_STRAIN_DELTA19.947593-
DOCK_STRAIN_DELTA16.542111-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT18-
EXACT_MASS424.13578226000004Da
FORMULAC25H20N4OS-
HBA5-
HBD0-
LOGP4.887000000000003-
MOL_WEIGHT424.5290000000002g/mol
QED_SCORE0.4271855459020473-
ROTATABLE_BONDS5-
TPSA58.980000000000004A^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
T18 T18 dockmulti_91311c650f2e_T18 1
native pose available
 3.68530086225889 -18.7541 9 0.69 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 1
native pose available
 3.8846873164020135 -29.7524 15 0.79 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 1
native pose available
 4.487983882180315 -27.9404 19 0.90 - Best pose
T18 — T18 1 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
2376 3.68530086225889 -0.636247 -18.7541 3 12 9 0.69 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 16.5 Open 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
1933 3.8846873164020135 -0.969583 -29.7524 1 15 15 0.79 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 19.9 Open pose
T02 — T02 1 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
3025 4.487983882180315 -0.92357 -27.9404 0 19 19 0.90 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 19.2 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

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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