Molecule Details

NIM-UNI-ed9fc491-2 View Submission
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1
Molecular Properties
SMILES:
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1
MW: 410.902
Fraction sp3: 0.53
HBA: 5
HBD: 3
Rotatable Bonds: 8
TPSA: 101.98
cLogP: -0.0613999999999988
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Long aliphatic chain

Dipeptide

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

View

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.757

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1

NIM-UNI-ed9fc491-4
0.581

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.566

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
0.507

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.500

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16
0.500

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.494

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1

NIC-BIO-a68395b7-5
0.487

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.468

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)CN1CCCC1

VOL-CHA-d666e5ae-4
0.463

View
CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1

MAK-UNK-e4a48a85-2
0.424

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.423

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.420

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.420

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.414

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.410

View
CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1

MED-COV-dea4df70-1
0.405

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.398

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NOCC(F)(F)C(F)F

VOL-CHA-d666e5ae-2
0.398

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.395

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-10799360-26
0.392

View
CC(=O)NC(Cc1ccc(Oc2ccccc2NC(=O)C2CCN(C(=O)CCl)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-3
0.375

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.375

View
O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.365

View
O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.365

View
CC(=O)NC(Cc1ccc(OC2CS(=O)(=O)C2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-28
0.359

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.351

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.351

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.351

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.351

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.351

View
C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O

SEL-UNI-49ab05bd-6
0.350

View
O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.350

View
O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.350

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-7
0.347

View
N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.346

View
N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.346

View
O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.342

View
CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12

TAM-UNI-d1c3dd9f-19
0.340

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O

MAK-UNK-af83ef51-15
0.340

View
CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21
0.338

View
C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.338

View
O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.338

View
CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.337

View
CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-10
0.337

View
O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.337

View
CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.333

View
CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12

TAM-UNI-d1c3dd9f-20
0.333

View
CCNc1ccc(CNC(=O)CCCN2CCN(C(=O)CCl)CC2)cn1

MAK-UNK-af83ef51-31
0.333

View
NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.333

View
CS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1

MAK-UNK-c44f4be0-14
0.330

View
CNC(=O)C(NCCNC(C)=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-2
0.330

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)c1nccs1

VOL-CHA-d666e5ae-3
0.330

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.329

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.329

View
CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.327

View
CS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1

MAK-UNK-c44f4be0-4
0.327

View
CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.326

View
Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.325

View
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.325

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.325

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.325

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.325

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.325

View
CC(=O)NC(Cc1ccc(OCC2CN(Cc3ccccc3)CCO2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-18
0.324

View
O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-8
0.324

View
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC1CCN(C)CC1

NIC-BIO-7d400292-4
0.323

View
CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1

TAM-UNI-d1c3dd9f-5
0.323

View
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-7d400292-2
0.322

View
COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.321

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.321

View
CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.321

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.321

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.321

View
Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.321

View
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-7d400292-3
0.319

View
COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br

JOH-UNI-27ac80fd-38
0.318

View
CC(=O)NC(Cc1ccc(OCC2(c3ccccn3)CCCC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-30
0.318

View
COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.318

View
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-98
0.316

View
CC(=O)NC(Cc1ccc(O[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-27
0.316

View
NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.314

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-af83ef51-17
0.314

View
Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.313

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

DUN-NEW-f8ce3686-24
0.313

View
O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.312

View
CC(=O)NC(Cc1ccc(OC2CCCN(Cc3ccccc3)C2C)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-26
0.312

View
Cn1ccn(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-25
0.312

View
NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-56
0.312

View
NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.312

View
COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.311

View
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC#CBr

NIC-BIO-7d400292-1
0.311

View
CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.310

View
Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCN1CCCN(C(=O)CCl)C1

CHA-KIN-87c379ac-2
0.310

View
O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.309

View
Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.309

View
O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.309

View
O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.309

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAT-POS-ee51dedd-2
0.309

View
O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.309

View

Discussion:

Contributor: Nimesh Mistry, University of Leeds - Tue, 31 Mar 2020 21:18:02 +0000