FAIRMol

Z27167190

ID 1519

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

SMILES: O/C(Cc1c[nH]c2ccccc12)=N\c1nnc(C2CC2)s1

Formula: C15H14N4OS | MW: 298.371

LogP: 3.727500000000002 | TPSA: 74.16

HBA/HBD: 4/2 | RotB: 4

InChIKey: BVAPHKYHBYRPSS-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond donor ×2 Gatekeeper aromatic Metal chelator

Functional group

Imine

Ring system

Benzene Indole Pyrrole Isoindole Cyclopropane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.294170-
DOCK_BASE_INTER_RANK-1.338830-
DOCK_BASE_INTER_RANK-0.987496-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK-0.472260-
DOCK_FINAL_RANK2.609747-
DOCK_FINAL_RANK2.239154-
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:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.635470-
DOCK_MAX_CLASH_OVERLAP0.634809-
DOCK_MAX_CLASH_OVERLAP0.641086-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK-0.489465-
DOCK_PRE_RANK2.596229-
DOCK_PRE_RANK2.224985-
DOCK_PRIMARY_POSE_ID2530-
DOCK_PRIMARY_POSE_ID7932-
DOCK_PRIMARY_POSE_ID12047-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDC(Cc1c[nH]c2ccccc12)=Nc1nnc(C2CC2)s1-
DOCK_SCAFFOLDO=C(Cc1c[nH]c2ccccc12)Nc1nnc(C2CC2)s1-
DOCK_SCAFFOLDO=C(Cc1c[nH]c2ccccc12)Nc1nnc(C2CC2)s1-
DOCK_SCORE-37.621300-
DOCK_SCORE-27.016200-
DOCK_SCORE-19.176800-
DOCK_SCORE_INTER-27.177600-
DOCK_SCORE_INTER-28.115400-
DOCK_SCORE_INTER-20.737400-
DOCK_SCORE_INTER_KCAL-6.491261-
DOCK_SCORE_INTER_KCAL-6.715251-
DOCK_SCORE_INTER_KCAL-4.953045-
DOCK_SCORE_INTER_NORM-1.294170-
DOCK_SCORE_INTER_NORM-1.338830-
DOCK_SCORE_INTER_NORM-0.987496-
DOCK_SCORE_INTRA-10.443700-
DOCK_SCORE_INTRA1.099220-
DOCK_SCORE_INTRA1.560660-
DOCK_SCORE_INTRA_KCAL-2.494436-
DOCK_SCORE_INTRA_KCAL0.262544-
DOCK_SCORE_INTRA_KCAL0.372757-
DOCK_SCORE_INTRA_NORM-0.497321-
DOCK_SCORE_INTRA_NORM0.052344-
DOCK_SCORE_INTRA_NORM0.074317-
DOCK_SCORE_KCAL-8.985697-
DOCK_SCORE_KCAL-6.452711-
DOCK_SCORE_KCAL-4.580302-
DOCK_SCORE_NORM-1.791490-
DOCK_SCORE_NORM-1.286480-
DOCK_SCORE_NORM-0.913179-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H14N4OS-
DOCK_SOURCE_FORMULAC15H14N4OS-
DOCK_SOURCE_FORMULAC15H14N4OS-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP3.727500-
DOCK_SOURCE_LOGP3.078000-
DOCK_SOURCE_LOGP3.078000-
DOCK_SOURCE_MW298.371000-
DOCK_SOURCE_MW298.371000-
DOCK_SOURCE_MW298.371000-
DOCK_SOURCE_NAMEZ27167190-
DOCK_SOURCE_NAMEZ27167190-
DOCK_SOURCE_NAMEZ27167190-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA74.160000-
DOCK_SOURCE_TPSA70.670000-
DOCK_SOURCE_TPSA70.670000-
DOCK_STRAIN_DELTA13.307545-
DOCK_STRAIN_DELTA9.243697-
DOCK_STRAIN_DELTA10.022951-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT12-
DOCK_TARGETT18-
EXACT_MASS298.088832068Da
FORMULAC15H14N4OS-
HBA4-
HBD2-
LOGP3.727500000000002-
MOL_WEIGHT298.371g/mol
QED_SCORE0.5690804951944837-
ROTATABLE_BONDS4-
TPSA74.16A^2

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
T04 T04 selection_import_t04 1
native pose available
 -0.4722595407225927 -37.6213 13 0.68 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.2391537873629246 -19.1768 7 0.54 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.6097465461908618 -27.0162 12 0.75 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
497 -0.4722595407225927 -1.29417 -37.6213 4 13 13 0.68 0.17 0.20 0.20 - no geometry warning; 3 clashes; 2 protein contact clashes; 2 cofactor-context clashes; very favorable intra outlier Open pose
T18 — T18 1 poses · report selection_import_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
526 2.2391537873629246 -0.987496 -19.1768 4 13 7 0.54 - - - - no geometry warning; 5 clashes; 2 protein clashes Open pose
T12 — T12 1 poses · report selection_import_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
480 2.6097465461908618 -1.33883 -27.0162 8 13 12 0.75 0.42 0.30 0.30 - no geometry warning; 3 clashes; 2 protein clashes Open pose
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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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