FAIRMol

NMT-TY0775

ID 909

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(N)cc(N)n2)cc1

Formula: C12H14N6O3S | MW: 322.3500000000001

LogP: 0.4001999999999995 | TPSA: 153.08999999999997

HBA/HBD: 7/4 | RotB: 4

InChIKey: VTFYFLQLXVKTAW-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine ×2 Secondary amine Sulfonamide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.974006-
DOCK_BASE_INTER_RANK-1.621330-
DOCK_BASE_INTER_RANK-1.537110-
DOCK_BASE_INTER_RANK-1.115930-
DOCK_BASE_INTER_RANK-0.894267-
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_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.944737-
DOCK_FINAL_RANK5.027924-
DOCK_FINAL_RANK3.940242-
DOCK_FINAL_RANK4.296174-
DOCK_FINAL_RANK4.940490-
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:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.681358-
DOCK_MAX_CLASH_OVERLAP0.714508-
DOCK_MAX_CLASH_OVERLAP0.681406-
DOCK_MAX_CLASH_OVERLAP0.681333-
DOCK_MAX_CLASH_OVERLAP0.654024-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK3.286056-
DOCK_PRE_RANK4.357808-
DOCK_PRE_RANK3.107254-
DOCK_PRE_RANK3.421221-
DOCK_PRE_RANK4.393538-
DOCK_PRIMARY_POSE_ID7322-
DOCK_PRIMARY_POSE_ID11287-
DOCK_PRIMARY_POSE_ID13783-
DOCK_PRIMARY_POSE_ID16397-
DOCK_PRIMARY_POSE_ID48640-
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_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCORE-19.186300-
DOCK_SCORE-31.873100-
DOCK_SCORE-27.625900-
DOCK_SCORE-23.854700-
DOCK_SCORE-18.048900-
DOCK_SCORE_INTER-21.428100-
DOCK_SCORE_INTER-35.669200-
DOCK_SCORE_INTER-33.816400-
DOCK_SCORE_INTER-24.550500-
DOCK_SCORE_INTER-19.673900-
DOCK_SCORE_INTER_KCAL-5.118016-
DOCK_SCORE_INTER_KCAL-8.519446-
DOCK_SCORE_INTER_KCAL-8.076912-
DOCK_SCORE_INTER_KCAL-5.863789-
DOCK_SCORE_INTER_KCAL-4.699032-
DOCK_SCORE_INTER_NORM-0.974006-
DOCK_SCORE_INTER_NORM-1.621330-
DOCK_SCORE_INTER_NORM-1.537110-
DOCK_SCORE_INTER_NORM-1.115930-
DOCK_SCORE_INTER_NORM-0.894267-
DOCK_SCORE_INTRA2.241860-
DOCK_SCORE_INTRA3.796030-
DOCK_SCORE_INTRA6.190540-
DOCK_SCORE_INTRA0.695868-
DOCK_SCORE_INTRA1.625020-
DOCK_SCORE_INTRA_KCAL0.535459-
DOCK_SCORE_INTRA_KCAL0.906667-
DOCK_SCORE_INTRA_KCAL1.478586-
DOCK_SCORE_INTRA_KCAL0.166205-
DOCK_SCORE_INTRA_KCAL0.388130-
DOCK_SCORE_INTRA_NORM0.101903-
DOCK_SCORE_INTRA_NORM0.172547-
DOCK_SCORE_INTRA_NORM0.281388-
DOCK_SCORE_INTRA_NORM0.031630-
DOCK_SCORE_INTRA_NORM0.073865-
DOCK_SCORE_KCAL-4.582571-
DOCK_SCORE_KCAL-7.612762-
DOCK_SCORE_KCAL-6.598336-
DOCK_SCORE_KCAL-5.697600-
DOCK_SCORE_KCAL-4.310908-
DOCK_SCORE_NORM-0.872103-
DOCK_SCORE_NORM-1.448780-
DOCK_SCORE_NORM-1.255720-
DOCK_SCORE_NORM-1.084300-
DOCK_SCORE_NORM-0.820403-
DOCK_SCORE_RESTR0.000000-
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_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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_STRAIN_DELTA22.978011-
DOCK_STRAIN_DELTA23.168612-
DOCK_STRAIN_DELTA25.883145-
DOCK_STRAIN_DELTA26.582547-
DOCK_STRAIN_DELTA21.115867-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT20-
EXACT_MASS322.084809308Da
FORMULAC12H14N6O3S-
HBA7-
HBD4-
LOGP0.4001999999999995-
MOL_WEIGHT322.3500000000001g/mol
QED_SCORE0.6350028714159174-
ROTATABLE_BONDS4-
TPSA153.08999999999997A^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
T08 T08 dockmulti_91311c650f2e_T08 2
native pose available
 3.9402423728204274 -27.6259 14 0.74 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 2
native pose available
 3.944736967050647 -19.1863 16 0.84 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 4.2961740535349255 -23.8547 13 0.62 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 3
native pose available
 4.940489628308546 -18.0489 6 0.75 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 2
native pose available
 5.0279244090463395 -31.8731 15 0.79 - Best 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
930 3.9402423728204274 -1.53711 -27.6259 9 17 14 0.74 0.67 0.80 0.80 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 25.9 Open pose
929 4.385075441599314 -1.5794 -31.0608 11 18 15 0.79 0.67 0.80 0.80 - no geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 22.9 Open pose
T04 — T04 2 poses · report dockmulti_91311c650f2e_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
735 3.944736967050647 -0.974006 -19.1863 4 16 16 0.84 0.67 0.80 0.80 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 23.0 Open pose
734 5.13617341351712 -0.931479 -17.5441 4 16 16 0.84 0.67 0.80 0.80 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 30.7 Open pose
T09 — T09 2 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
1200 4.2961740535349255 -1.11593 -23.8547 10 16 13 0.62 0.57 0.67 0.67 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 26.6 Open pose
1199 7.3954395172705985 -1.05395 -22.12 7 17 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 25.0 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
1675 4.940489628308546 -0.894267 -18.0489 7 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 21.1 Open pose
1677 6.167858903389099 -0.839867 -18.2633 6 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 21.4 Open pose
1676 8.053265225976595 -0.888086 -18.1343 8 10 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 29.0 Open pose
T07 — T07 2 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
849 5.0279244090463395 -1.62133 -31.8731 11 18 15 0.79 0.67 0.80 0.80 - no geometry warning; 9 clashes; 13 protein contact clashes; high strain Δ 23.2 Open pose
850 5.162819100301562 -1.48956 -24.0088 9 17 14 0.74 0.67 0.80 0.80 - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 35.2 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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