FAIRMol

Z151832316

ID 156

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (18)
2D structure

SMILES: Oc1nc(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12

Formula: C20H19N5O2S3 | MW: 457.6060000000001

LogP: 4.798600000000003 | TPSA: 93.05000000000001

HBA/HBD: 10/2 | RotB: 7

InChIKey: KBNGOEJXKREKIB-ZDUSSCGKSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Nucleoside sugar H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Secondary amine Phenol Sulfide Ether

Ring system

Benzene Pyrimidine Thiophene Tetrahydrofuran
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.055880-
DOCK_BASE_INTER_RANK-0.680935-
DOCK_BASE_INTER_RANK-0.946387-
DOCK_BASE_INTER_RANK-0.735126-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.283263-
DOCK_FINAL_RANK2.499133-
DOCK_FINAL_RANK3.846546-
DOCK_FINAL_RANK2.647012-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1391-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LYS641-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.699019-
DOCK_MAX_CLASH_OVERLAP0.680884-
DOCK_MAX_CLASH_OVERLAP0.680949-
DOCK_MAX_CLASH_OVERLAP0.680966-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.005192-
DOCK_PRE_RANK2.499133-
DOCK_PRE_RANK3.369906-
DOCK_PRE_RANK2.397897-
DOCK_PRIMARY_POSE_ID3222-
DOCK_PRIMARY_POSE_ID17681-
DOCK_PRIMARY_POSE_ID27933-
DOCK_PRIMARY_POSE_ID34554-
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_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE139;A:ILE8;A:LEU23;A:LEU28;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS216;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_SCAFFOLDc1ccc(-c2cc3cnc(CSc4nnc(NCC5CCCO5)s4)nc3s2)cc1-
DOCK_SCAFFOLDO=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12-
DOCK_SCAFFOLDO=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12-
DOCK_SCAFFOLDO=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12-
DOCK_SCORE-30.485500-
DOCK_SCORE-22.926300-
DOCK_SCORE-24.568900-
DOCK_SCORE-21.668000-
DOCK_SCORE_INTER-31.676300-
DOCK_SCORE_INTER-20.428100-
DOCK_SCORE_INTER-28.391600-
DOCK_SCORE_INTER-22.053800-
DOCK_SCORE_INTER_KCAL-7.565758-
DOCK_SCORE_INTER_KCAL-4.879170-
DOCK_SCORE_INTER_KCAL-6.781220-
DOCK_SCORE_INTER_KCAL-5.267462-
DOCK_SCORE_INTER_NORM-1.055880-
DOCK_SCORE_INTER_NORM-0.680935-
DOCK_SCORE_INTER_NORM-0.946387-
DOCK_SCORE_INTER_NORM-0.735126-
DOCK_SCORE_INTRA1.190700-
DOCK_SCORE_INTRA-2.498210-
DOCK_SCORE_INTRA3.822670-
DOCK_SCORE_INTRA0.385724-
DOCK_SCORE_INTRA_KCAL0.284394-
DOCK_SCORE_INTRA_KCAL-0.596687-
DOCK_SCORE_INTRA_KCAL0.913029-
DOCK_SCORE_INTRA_KCAL0.092129-
DOCK_SCORE_INTRA_NORM0.039690-
DOCK_SCORE_INTRA_NORM-0.083274-
DOCK_SCORE_INTRA_NORM0.127422-
DOCK_SCORE_INTRA_NORM0.012857-
DOCK_SCORE_KCAL-7.281340-
DOCK_SCORE_KCAL-5.475855-
DOCK_SCORE_KCAL-5.868183-
DOCK_SCORE_KCAL-5.175315-
DOCK_SCORE_NORM-1.016180-
DOCK_SCORE_NORM-0.764209-
DOCK_SCORE_NORM-0.818965-
DOCK_SCORE_NORM-0.722268-
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_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_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_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC20H19N5O2S3-
DOCK_SOURCE_FORMULAC20H19N5O2S3-
DOCK_SOURCE_FORMULAC20H19N5O2S3-
DOCK_SOURCE_FORMULAC20H19N5O2S3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.798600-
DOCK_SOURCE_LOGP4.386300-
DOCK_SOURCE_LOGP4.386300-
DOCK_SOURCE_LOGP4.386300-
DOCK_SOURCE_MW457.606000-
DOCK_SOURCE_MW457.606000-
DOCK_SOURCE_MW457.606000-
DOCK_SOURCE_MW457.606000-
DOCK_SOURCE_NAMEZ151832316-
DOCK_SOURCE_NAMEZ151832316-
DOCK_SOURCE_NAMEZ151832316-
DOCK_SOURCE_NAMEZ151832316-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA93.050000-
DOCK_SOURCE_TPSA92.790000-
DOCK_SOURCE_TPSA92.790000-
DOCK_SOURCE_TPSA92.790000-
DOCK_STRAIN_DELTA16.634516-
DOCK_STRAIN_DELTA11.759898-
DOCK_STRAIN_DELTA19.944005-
DOCK_STRAIN_DELTA16.151915-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT15-
EXACT_MASS457.070087848Da
FORMULAC20H19N5O2S3-
HBA10-
HBD2-
LOGP4.798600000000003-
MOL_WEIGHT457.6060000000001g/mol
QED_SCORE0.3824368812941266-
ROTATABLE_BONDS7-
TPSA93.05000000000001A^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
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 2.499132920921042 -22.9263 16 0.76 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 6
native pose available
 2.647011809040621 -21.668 12 0.92 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 2
native pose available
 3.846545882584538 -24.5689 15 0.79 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 4.283262612837954 -30.4855 11 0.52 - Best pose
T09 — T09 6 poses · report dockmulti_91311c650f2e_T09
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
2484 2.499132920921042 -0.680935 -22.9263 3 16 16 0.76 0.14 0.17 0.17 - no geometry warning; 6 clashes; 5 protein contact clashes Open pose
2483 4.143604472070661 -0.907597 -28.7047 4 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 18.3 Open pose
2485 7.338989787976158 -0.772894 -24.985 3 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 33.1 Open pose
2487 7.34167277925582 -0.826619 -25.2416 5 17 13 0.62 0.00 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 22.5 Open pose
2488 8.225982386708194 -0.88151 -25.6059 6 18 13 0.62 0.00 0.17 0.17 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 30.1 Open pose
2486 10.14761632715727 -0.742233 -20.638 7 11 6 0.29 0.00 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; moderate strain Δ 18.8 Open pose
T15 — T15 6 poses · report dockmulti_91311c650f2e_T15
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
3712 2.647011809040621 -0.735126 -21.668 6 15 12 0.92 - - - - no geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 16.2 Open pose
3711 5.252120423014254 -0.722174 -20.4907 6 14 11 0.85 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 20.7 Open pose
3715 5.440205921014787 -0.75736 -23.3478 4 15 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 22.8 Open pose
3716 5.593555327760775 -0.680524 -20.8051 4 13 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 19.7 Open pose
3714 7.469784784176161 -0.738585 -20.7075 4 16 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 21.9 Open pose
3713 7.790308620947849 -0.750844 -20.8869 5 15 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 26.0 Open pose
T13 — T13 2 poses · report dockmulti_91311c650f2e_T13
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
2484 3.846545882584538 -0.946387 -24.5689 8 21 15 0.79 0.22 0.29 0.29 - no geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 19.9 Open pose
2483 4.246930334015224 -0.909038 -21.2851 10 20 15 0.79 0.22 0.29 0.29 - no geometry warning; 6 clashes; 11 protein contact clashes; moderate strain Δ 16.9 Open pose
T02 — T02 4 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
3222 4.283262612837954 -1.05588 -30.4855 5 17 11 0.52 0.00 0.20 0.20 - no geometry warning; 8 clashes; 10 protein contact clashes; moderate strain Δ 16.6 Open pose
3220 4.824814804671836 -0.937998 -27.9742 6 16 11 0.52 0.20 0.40 0.40 - no geometry warning; 6 clashes; 13 protein contact clashes; moderate strain Δ 15.9 Open pose
3221 5.980964198371922 -0.887403 -25.8036 2 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 8 clashes; 14 protein contact clashes; high strain Δ 24.2 Open pose
3219 8.446154916945021 -0.945501 -29.2537 7 16 11 0.52 0.20 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 22.3 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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